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Title: Materials Data on K2ScP2Se7 by Materials Project

Abstract

K2ScP2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.02 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 3.41–3.97 Å. Sc2+ is bonded to six Se2- atoms to form ScSe6 octahedra that share an edgeedge with one ScSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Sc–Se bond distances ranging from 2.71–2.79 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 2.16–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent ScSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.29 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinatemore » geometry to four K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Sc2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Sc2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Sc2+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sc2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1195538
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2ScP2Se7; K-P-Sc-Se
OSTI Identifier:
1682698
DOI:
https://doi.org/10.17188/1682698

Citation Formats

The Materials Project. Materials Data on K2ScP2Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682698.
The Materials Project. Materials Data on K2ScP2Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1682698
The Materials Project. 2020. "Materials Data on K2ScP2Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1682698. https://www.osti.gov/servlets/purl/1682698. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1682698,
title = {Materials Data on K2ScP2Se7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ScP2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.02 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 3.41–3.97 Å. Sc2+ is bonded to six Se2- atoms to form ScSe6 octahedra that share an edgeedge with one ScSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Sc–Se bond distances ranging from 2.71–2.79 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 2.16–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent ScSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.29 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Sc2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Sc2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Sc2+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sc2+, and one P5+ atom.},
doi = {10.17188/1682698},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}