U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2GeS4 by Materials Project
Abstract
GeCa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ca–S bond distances ranging from 2.79–2.90 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent GeS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ca–S bond distances ranging from 2.82–2.89 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are three inequivalent S2- sites. In the first S2-more »
- Publication Date:
- Other Number(s):
- mp-540773
- 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; Ca-Ge-S; Ca2GeS4; crystal structure
- OSTI Identifier:
- 1264766
- DOI:
- https://doi.org/10.17188/1264766
Citation Formats
Materials Data on Ca2GeS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264766.
Materials Data on Ca2GeS4 by Materials Project. United States. doi:https://doi.org/10.17188/1264766
2020.
"Materials Data on Ca2GeS4 by Materials Project". United States. doi:https://doi.org/10.17188/1264766. https://www.osti.gov/servlets/purl/1264766. Pub date:Tue Jul 21 20:00:00 EDT 2020
@article{osti_1264766,
title = {Materials Data on Ca2GeS4 by Materials Project},
abstractNote = {GeCa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ca–S bond distances ranging from 2.79–2.90 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent GeS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ca–S bond distances ranging from 2.82–2.89 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing SCa3Ge trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom.},
doi = {10.17188/1264766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}