Materials Data on TlBi(PSe3)2 by Materials Project
Abstract
TlBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.89 Å. Bi1+ is bonded to six Se2- atoms to form distorted corner-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.88–3.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one P5+ atom. In the fourth Se2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-567864
- 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; TlBi(PSe3)2; Bi-P-Se-Tl
- OSTI Identifier:
- 1274088
- DOI:
- https://doi.org/10.17188/1274088
Citation Formats
The Materials Project. Materials Data on TlBi(PSe3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274088.
The Materials Project. Materials Data on TlBi(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1274088
The Materials Project. 2020.
"Materials Data on TlBi(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1274088. https://www.osti.gov/servlets/purl/1274088. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1274088,
title = {Materials Data on TlBi(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.89 Å. Bi1+ is bonded to six Se2- atoms to form distorted corner-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.88–3.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom.},
doi = {10.17188/1274088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}