Materials Data on BaGe(S2O7)3 by Materials Project
BaGe(S2O7)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.93 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1350696
- Report Number(s):
- mp-1019548
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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