U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Bi3(PS4)4 by Materials Project
Abstract
K3Bi3(PS4)4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All K–S bond lengths are 3.37 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All K–S bond lengths are 3.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.77–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. In the second P5+ site, P5+ is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203444
- 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; K3Bi3(PS4)4; Bi-K-P-S
- OSTI Identifier:
- 1741840
- DOI:
- https://doi.org/10.17188/1741840
Citation Formats
The Materials Project. Materials Data on K3Bi3(PS4)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1741840.
The Materials Project. Materials Data on K3Bi3(PS4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1741840
The Materials Project. 2019.
"Materials Data on K3Bi3(PS4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1741840. https://www.osti.gov/servlets/purl/1741840. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1741840,
title = {Materials Data on K3Bi3(PS4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Bi3(PS4)4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All K–S bond lengths are 3.37 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All K–S bond lengths are 3.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.77–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Bi3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1741840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}