Dataset Information

Redetermination of Ce[B(5)O(8)(OH)(H(2)O)]NO(3)·2H(2)O.

ABSTRACT: The crystal structure of Ce[B(5)O(8)(OH)(H(2)O)]NO(3)·2H(2)O, cerium(III) aqua-hydroxidoocta-oxidopenta-borate nitrate dihydrate, has been redetermined from single-crystal X-ray diffraction data. In contrast to the previous determination [Li et al. (2003 ?). Chem. Mater.15, 2253-2260], the present study reveals the location of all H atoms, slightly different fundamental building blocks (FBBs) of the polyborate anions, more reasonable displacement ellipsoids for all non-H atoms, as well as a model without disorder of the nitrate anion. The crystal structure is built from corrugated polyborate layers parallel to (010). These layers, consisting of [B(5)O(8)(OH)(H(2)O)](2-) anions as FBBs, stack along [010] and are linked by Ce(3+) ions, which exhibit a distorted CeO(10) coordination sphere. The layers are additionally stabilized via O-H?O hydrogen bonds between water mol-ecules and nitrate anions, located at the inter-layer space. The [BO(3)(H(2)O)]-group shows a [3 + 1] coordination and is considerably distorted from a tetra-hedral configuration. Bond-valence-sum calculation shows that the valence sum of boron is only 2.63 valence units (v.u.) when the contribution of the water mol-ecule (0.49?v.u.) is neglected.

SUBMITTER: Sun W

PROVIDER: S-EPMC3344287 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Redetermination of Ce[B(5)O(8)(OH)(H(2)O)]NO(3)·2H(2)O.

Sun Wei W Zhu Teng-Teng TT Zhao Biao-Chun BC Huang Ya-Xi YX Mi Jin-Xiao JX

Acta crystallographica. Section E, Structure reports online 20120421 Pt 5

The crystal structure of Ce[B(5)O(8)(OH)(H(2)O)]NO(3)·2H(2)O, cerium(III) aqua-hydroxidoocta-oxidopenta-borate nitrate dihydrate, has been redetermined from single-crystal X-ray diffraction data. In contrast to the previous determination [Li et al. (2003 ▶). Chem. Mater.15, 2253-2260], the present study reveals the location of all H atoms, slightly different fundamental building blocks (FBBs) of the polyborate anions, more reasonable displacement ellipsoids for all non-H atoms, as well as a mode ...[more]

PMID: 22590053

Similar Datasets

Project description:The crystal structure of brackebuschite, ideally Pb2Mn(3+)(VO4)2(OH) [dilead(II) manganese(III) vanadate(V) hydroxide], was redetermined based on single-crystal X-ray diffraction data of a natural sample from the type locality Sierra de Cordoba, Argentina. Improving on previous results, anisotropic displacement parameters for all non-H atoms were refined and the H atom located, obtaining a significant improvement of accuracy and an unambiguous hydrogen-bonding scheme. Brackebuschite belongs to the brackebuschite group of minerals with general formula A 2 M(T1O4)(T2O4)(OH, H2O), with A = Pb(2+), Ba, Ca, Sr; M = Cu(2+), Zn, Fe(2+), Fe(3+), Mn(3+), Al; T1 = As(5+), P, V(5+); and T2 = As(5+), P, V(5+), S(6+). The crystal structure of brackebuschite is based on a cubic closest-packed array of O and Pb atoms with infinite chains of edge-sharing [Mn(3+)O6] octa-hedra located about inversion centres and decorated by two unique VO4 tetra-hedra (each located on a special position 2e, site symmetry m). One type of VO4 tetra-hedra is linked with the (1) ∞[MnO4/2O2/1] chain by one common vertex, alternating with H atoms along the chain, while the other type of VO4 tetra-hedra link two adjacent octa-hedra by sharing two vertices with them and thereby participating in the formation of a three-membered Mn2V ring between the central atoms. The (1) ∞[Mn(3+)(VO4)2OH] chains run parallel to [010] and are held together by two types of irregular [PbO x ] polyhedra (x = 8, 11), both located on special position 2e (site symmetry m). The magnitude of the libration component of the O atoms of the (1) ∞[Mn(3+)(VO4)2OH] chain increases linearly with the distance from the centerline of the chain, indicating a significant twisting to and fro of the chain along [010]. The hy-droxy group bridges one Pb(2+) cation with two Mn(3+) cations and forms an almost linear hydrogen bond with a vanadate group of a neighbouring chain. The O⋯O distance of this inter-action determined from the structure refinement agrees well with Raman spectroscopic data.

Dataset Information

Redetermination of Ce[B(5)O(8)(OH)(H(2)O)]NO(3)·2H(2)O.

Publications

Redetermination of Ce[B(5)O(8)(OH)(H(2)O)]NO(3)·2H(2)O.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets