U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SmTl(PSe3)2 by Materials Project
Abstract
SmTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.19 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1105449
- 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; SmTl(PSe3)2; P-Se-Sm-Tl
- OSTI Identifier:
- 1651848
- DOI:
- https://doi.org/10.17188/1651848
Citation Formats
The Materials Project. Materials Data on SmTl(PSe3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1651848.
The Materials Project. Materials Data on SmTl(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651848
The Materials Project. 2020.
"Materials Data on SmTl(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651848. https://www.osti.gov/servlets/purl/1651848. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1651848,
title = {Materials Data on SmTl(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SmTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.19 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom.},
doi = {10.17188/1651848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}