U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Th(PSe3)3 by Materials Project
Abstract
K2Th(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.56–3.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.93 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.02 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.22 Å. There are six inequivalent P4+ sites. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541946
- 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; K2Th(PSe3)3; K-P-Se-Th
- OSTI Identifier:
- 1266327
- DOI:
- https://doi.org/10.17188/1266327
Citation Formats
The Materials Project. Materials Data on K2Th(PSe3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266327.
The Materials Project. Materials Data on K2Th(PSe3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1266327
The Materials Project. 2020.
"Materials Data on K2Th(PSe3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1266327. https://www.osti.gov/servlets/purl/1266327. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1266327,
title = {Materials Data on K2Th(PSe3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Th(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.56–3.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.93 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.02 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.22 Å. There are six 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 2.17–2.27 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 2.15–2.28 Å. In the third 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 2.15–2.23 Å. In the fourth 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 2.20–2.26 Å. In the fifth 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 2.21–2.23 Å. In the sixth 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 2.15–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom.},
doi = {10.17188/1266327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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