Materials Data on Sb2(PSe3)3 by Materials Project
Abstract
Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. 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 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-15046
- 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; Sb2(PSe3)3; P-Sb-Se
- OSTI Identifier:
- 1191001
- DOI:
- https://doi.org/10.17188/1191001
Citation Formats
The Materials Project. Materials Data on Sb2(PSe3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191001.
The Materials Project. Materials Data on Sb2(PSe3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1191001
The Materials Project. 2020.
"Materials Data on Sb2(PSe3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1191001. https://www.osti.gov/servlets/purl/1191001. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1191001,
title = {Materials Data on Sb2(PSe3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. 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 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb+1.50+ and one P5+ atom.},
doi = {10.17188/1191001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}