U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KGeBiS4 by Materials Project
Abstract
KBiGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.57 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.79–3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Ge4+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing SK3GeBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-866646
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; KGeBiS4; Bi-Ge-K-S
- OSTI Identifier:
- 1311641
- DOI:
- https://doi.org/10.17188/1311641
Citation Formats
The Materials Project. Materials Data on KGeBiS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311641.
The Materials Project. Materials Data on KGeBiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311641
The Materials Project. 2020.
"Materials Data on KGeBiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311641. https://www.osti.gov/servlets/purl/1311641. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1311641,
title = {Materials Data on KGeBiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBiGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.57 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.79–3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Ge4+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing SK3GeBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ge4+, and two equivalent Bi3+ atoms.},
doi = {10.17188/1311641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}