U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaGe(S2O7)3 by Materials Project
Abstract
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 onemore »
- Publication Date:
- Other Number(s):
- mp-1019548
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ge-O-S; BaGe(S2O7)3; crystal structure
- OSTI Identifier:
- 1350696
- DOI:
- https://doi.org/10.17188/1350696
Citation Formats
Materials Data on BaGe(S2O7)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350696.
Materials Data on BaGe(S2O7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1350696
2020.
"Materials Data on BaGe(S2O7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1350696. https://www.osti.gov/servlets/purl/1350696. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1350696,
title = {Materials Data on BaGe(S2O7)3 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1350696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}
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