U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KZrPSe6 by Materials Project
Abstract
KZrPSe6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.70 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.40 Å. In the second P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.38 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-639149
- 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; KZrPSe6; K-P-Se-Zr
- OSTI Identifier:
- 1279816
- DOI:
- https://doi.org/10.17188/1279816
Citation Formats
The Materials Project. Materials Data on KZrPSe6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279816.
The Materials Project. Materials Data on KZrPSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1279816
The Materials Project. 2020.
"Materials Data on KZrPSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1279816. https://www.osti.gov/servlets/purl/1279816. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1279816,
title = {Materials Data on KZrPSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {KZrPSe6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.70 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.40 Å. In the second P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.38 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.38 Å. In the third Se+1.67- site, Se+1.67- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the fourth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+ and one P5+ atom. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one Se+1.67- atom. In the sixth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four K1+ and one Zr4+ atom. In the seventh Se+1.67- site, Se+1.67- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the tenth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the eleventh Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ and one Se+1.67- atom. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms.},
doi = {10.17188/1279816},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}