Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

CsGa(HAsO₄)₂, the first Ga representative of the RbAl(HAsO₄)₂ structure type.

ABSTRACT: The crystal structure of hydro-thermally synthesized (T = 493?K, 7?d) caesium gallium bis-[hydrogen arsenate(V)], CsGa(HAsO₄)₂, was solved by single-crystal X-ray diffraction. The compound crystallizes in the common RbAl(HAsO₄)₂ structure type (R32) and consists of a basic tetra-hedral-octa-hedral framework topology that houses Cs⁺ cations in its channels. The AsO₄ tetra-hedron is disordered over two positions with site occupancy factors of 0.946?(1) and 0.054?(1). Strong hydrogen bonds strengthen the network. The structure was refined as inversion twin.

SUBMITTER: Schwendtner K

PROVIDER: S-EPMC6399695 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

CsGa(HAsO4)2, the first Ga representative of the RbAl(HAsO4)2 structure type.

Schwendtner Karolina K Kolitsch Uwe U

Acta crystallographica. Section E, Crystallographic communications 20190208 Pt 3

The crystal structure of hydro-thermally synthesized (T = 493 K, 7 d) caesium gallium bis-[hydrogen arsenate(V)], CsGa(HAsO4)2, was solved by single-crystal X-ray diffraction. The compound crystallizes in the common RbAl(HAsO4)2 structure type (R32) and consists of a basic tetra-hedral-octa-hedral framework topology that houses Cs+ cations in its channels. The AsO4 tetra-hedron is disordered over two positions with s ...[more]

PMID: 30867946

Similar Datasets

Two new Rb-Ga arsenates: RbGa(HAsO4)2 and RbGa2As(HAsO4)6.

Project description:The crystal structures of hydro-thermally synthesized (T = 493 K, 7-9 d) rubidium gallium bis-[hydrogenarsenate(V)], RbGa(HAsO4)2, and rubidium digallium arsenic(V) hexa-[hydrogenarsenate(V)], RbGa2As(HAsO4)6, were solved by single-crystal X-ray diffraction. Both compounds have tetra-hedral-octa-hedral framework topologies. The M+ cations are located in channels of the respective framework. RbGa(HAsO4)2 crystallizes in the RbFe(HPO4)2 structure type (Rc), while RbGa2As(HAsO4)6 adopts the structure type of RbAl2As(HAsO4)6 (Rc), which represents a modification of the RbFe(HPO4)2 structure type. In this modification, one third of the M3+O6 octa-hedra are replaced by AsO6 octa-hedra, and two thirds of the voids in the structure, which are usually filled by M+ cations, remain empty to achieve charge balance.

| S-EPMC6127722 | biostudies-literature

(NH4)Ga(HAsO4)2 and TlAl(HAsO4)2 - two new RbFe(HPO4)2-type M + M 3+ arsenates.

Project description:The crystal structures of hydro-thermally synthesized (T = 493?K, 7-9?d) ammonium gallium bis-[hydrogen arsenate(V)], (NH4)Ga(HAsO4)2, and thallium aluminium bis-[hydrogen arsenate(V)], TlAl(HAsO4)2, were solved by single-crystal X-ray diffraction. Both compounds crystallize in the common RbFe(HPO4)2 structure type (R c) and share the same tetra-hedral-octa-hedral framework topology that houses the M + cations in its channels. One of the two Tl sites is slightly offset from its ideal position. Strong O-H?O hydrogen bonds strengthen the network.

| S-EPMC6176428 | biostudies-literature

RbFe(HAsO4)2 and TlFe(HAsO4)2, two new hydrogenarsenates adopting two closely related structure types.

Project description:Rubidium iron bis-[hydrogen arsenate(V)], RbFe(HAsO4)2, and thallium iron bis-[hydrogen arsenate(V)], TlFe(HAsO4)2, were grown under mild hydro-thermal conditions (T = 493 K, 7 d). RbFe(HAsO4)2 adopts the RbFe(HPO4)2 structure type (space group Rc), while TlFe(HAsO4)2 crystallizes in the (NH4)Fe(HPO4)2 structure type (space group P ). Both compounds have tetra-hedral-octa-hedral framework topologies. The M+ cations are located in channels of the respective framework and are disordered in TlFe(HAsO4)2, which may suggest that the M+ cations can move in the channels.

| S-EPMC6002822 | biostudies-literature

Mg3Pt2: Anionic Chains in a Eu3Ga2-Type Structure.

Project description:The binary phase Mg3Pt2 was prepared by direct reaction between the elements or by spark-plasma synthesis starting with MgH2 and PtCl2. The compound crystallizes in the monoclinic space group C2/c with a = 7.2096(3) Å, b = 7.1912(4) Å, c = 6.8977(3) Å, and β = 106.072(3)° and is isotypic to Eu3Ga2. Analysis of the electron density within the quantum theory of atoms in molecules shows a significant charge transfer from Mg to Pt in agreement with the electronegativity difference. Further study of the chemical bonding with the electron localizability approach reveals the formation of Pt chains stabilized by a complex system of multicenter interactions involving Mg and Pt species. The metallic character of Mg3Pt2 is confirmed by electronic structure calculations and physical measurements.

| S-EPMC8424623 | biostudies-literature

Crystal structure of Li3Ga(BO3)2.

Project description:The crystal structure of trilithium gallium bis-(orthoborate), Li3Ga(BO3)2, is isotypic with Li3Al(BO3)2 in a triclinic cell in space-group type P-1. The three Li and the unique Ga atom are coordinated by four O atoms each in tetra-hedra, and the two B atoms are coordinated by three O atoms in orthoborate triangles. Chains with composition [Ga2(BO3)4]6- extend along the a axis. The Li atoms inter-leave these chains in tetra-hedral inter-stices. A comparison is made between the structure model of the title compound and that of a previously reported model for a compound with the same composition [Abdullaev & Mamedov (1972 ▸). Zh. Strukt. Khim. 13, 943-946.].

| S-EPMC5347076 | biostudies-literature

Decoding the Atomic Structure of Ga2Te5 Pulsed Laser Deposition Films for Memory Applications Using Diffraction and First-Principles Simulations.

Project description:Neuromorphic computing, reconfigurable optical metamaterials that are operational over a wide spectral range, holographic and nonvolatile displays of extremely high resolution, integrated smart photonics, and many other applications need next-generation phase-change materials (PCMs) with better energy efficiency and wider temperature and spectral ranges to increase reliability compared to current flagship PCMs, such as Ge2Sb2Te5 or doped Sb2Te. Gallium tellurides are favorable compounds to achieve the necessary requirements because of their higher melting and crystallization temperatures, combined with low switching power and fast switching rate. Ga2Te3 and non-stoichiometric alloys appear to be atypical PCMs; they are characterized by regular tetrahedral structures and the absence of metavalent bonding. The sp3 gallium hybridization in cubic and amorphous Ga2Te3 is also different from conventional p-bonding in flagship PCMs, raising questions about its phase-change mechanism. Furthermore, gallium tellurides exhibit a number of unexpected and highly unusual phenomena, such as nanotectonic compression and viscosity anomalies just above their melting points. Using high-energy X-ray diffraction, supported by first-principles simulations, we will elucidate the atomic structure of amorphous Ga2Te5 PLD films, compare it with the crystal structure of tetragonal gallium pentatelluride, and investigate the electrical, optical, and thermal properties of these two materials to assess their potential for memory applications, among others.

| S-EPMC10386151 | biostudies-literature

MIn(HAsO4)2 (M = K, Rb, Cs): three new hydrogen-arsenates adopting two different structure types.

Project description:Potassium indium bis-[hydrogen arsenate(V)], KIn(HAsO4)2, rubidium indium bis-[hydrogen arsenate(V)], RbIn(HAsO4)2, and caesium indium bis-[hydrogen arsenate(V)], CsIn(HAsO4)2, were grown under mild hydro-thermal conditions (T = 493 K, 7-8 d). KIn(HAsO4)2 adopts the KSc(HAsO4)2 structure type (space group C2/c), while RbIn(HAsO4)2 and CsIn(HAsO4)2 crystallize in the space group R-3c and are the first arsenate representatives of the RbFe(HPO4)2 structure type. All three compounds have tetra-hedral-octa-hedral framework topologies. The M+ cations, located in voids of the respective framework, are slightly disordered in RbIn(HAsO4)2. In KIn(HAsO4)2, there is a second K-atom position with a very low occupancy, which may suggest that the K atom can easily move in the channels extending along [101].

| S-EPMC5730323 | biostudies-literature

Polymorphic Ga2S3 nanowires: phase-controlled growth and crystal structure calculations.

Project description:The polymorphism of nanostructures is of paramount importance for many promising applications in high-performance nanodevices. We report the chemical vapor deposition synthesis of Ga2S3 nanowires (NWs) that show the consecutive phase transitions of monoclinic (M) → hexagonal (H) → wurtzite (W) → zinc blende (C) when lowering the growth temperature from 850 to 600 °C. At the highest temperature, single-crystalline NWs were grown in the thermodynamically stable M phase. Two types of H phase exhibited 1.8 nm periodic superlattice structures owing to the distinctively ordered Ga sites. They consisted of three rotational variants of the M phase along the growth direction ([001]M = [0001]H/W) but with different sequences in the variants. The phases shared the same crystallographic axis within the NWs, producing novel core-shell structures to illustrate the phase evolution. The relative stabilities of these phases were predicted using density functional theory calculations, and the results support the successive phase evolution. Photodetector devices based on the p-type M and H phase Ga2S3 NWs showed excellent UV photoresponse performance.

| S-EPMC9419741 | biostudies-literature

Chemical manipulation of hydrogen induced high p-type and n-type conductivity in Ga2O3.

Project description:Advancement of optoelectronic and high-power devices is tied to the development of wide band gap materials with excellent transport properties. However, bipolar doping (n-type and p-type doping) and realizing high carrier density while maintaining good mobility have been big challenges in wide band gap materials. Here P-type and n-type conductivity was introduced in β-Ga2O3, an ultra-wide band gap oxide, by controlling hydrogen incorporation in the lattice without further doping. Hydrogen induced a 9-order of magnitude increase of n-type conductivity with donor ionization energy of 20 meV and resistivity of 10-4 Ω.cm. The conductivity was switched to p-type with acceptor ionization energy of 42 meV by altering hydrogen incorporation in the lattice. Density functional theory calculations were used to examine hydrogen location in the Ga2O3 lattice and identified a new donor type as the source of this remarkable n-type conductivity. Positron annihilation spectroscopy measurements confirm this finding and the interpretation of the experimental results. This work illustrates a new approach that allows a tunable and reversible way of modifying the conductivity of semiconductors and it is expected to have profound implications on semiconductor field. At the same time, it demonstrates for the first time p-type and remarkable n-type conductivity in Ga2O3 which should usher in the development of Ga2O3 devices and advance optoelectronics and high-power devices.

| S-EPMC7145873 | biostudies-literature

First-principles calculations of electronic structure and optical and elastic properties of the novel ABX3-type LaWN3 perovskite structure.

Project description:The development of ABX3-type advanced perovskite materials has become a focus for both scientific researchers and the material genome initiative (MGI). In addition to the traditional perovskite ABO3 and halide perovskite ABX3, LaWN3 is discovered as a new ABX3-type advanced perovskite structure. The elastic and optical properties of this novel LaWN3 structure are systematically studied via DFT. Based on the calculated elastic constants, the bulk modulus, shear modulus, Young's modulus and Pugh modulus ratio are precisely obtained. Results show that (1) LaWN3 is an indirect bandgap semiconductor with a hybrid occuring near the Fermi level and the main contributions are La-d, W-d and N-p. (2) LaWN3 has a certain ductility. The optical constants, such as absorption spectrum, energy-loss spectrum, conductivity, dielectric function, reflectivity and refractive index, are analyzed and the static dielectric constant is 10.98 and the refractivity index is 3.31. (3) The optical constants of LaWN3 are higher than those of other existing ABX3-type materials, showing very promising application as a functional perovskite in the future. The existence of this stable LaWN3 structure might widen the perovskite material's application, such as in photodetectors, light-emitting diodes, perovskite solar cells, fuel cells and so on.

| S-EPMC9053388 | biostudies-literature