Materials Data on KIn(PSe3)2 by Materials Project
Abstract
KIn(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.88 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.90 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 2.16–2.26 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 2.15–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211816
- 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; KIn(PSe3)2; In-K-P-Se
- OSTI Identifier:
- 1720842
- DOI:
- https://doi.org/10.17188/1720842
Citation Formats
The Materials Project. Materials Data on KIn(PSe3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1720842.
The Materials Project. Materials Data on KIn(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1720842
The Materials Project. 2020.
"Materials Data on KIn(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1720842. https://www.osti.gov/servlets/purl/1720842. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1720842,
title = {Materials Data on KIn(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KIn(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.88 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.90 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 2.16–2.26 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 2.15–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom.},
doi = {10.17188/1720842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}