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Title: Materials Data on KCrPCO7 by Materials Project

Abstract

KCrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.48 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Cr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr4+, and one C4+ atom.more » In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1178159
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; KCrPCO7; C-Cr-K-O-P
OSTI Identifier:
1751978
DOI:
https://doi.org/10.17188/1751978

Citation Formats

The Materials Project. Materials Data on KCrPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751978.
The Materials Project. Materials Data on KCrPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1751978
The Materials Project. 2020. "Materials Data on KCrPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1751978. https://www.osti.gov/servlets/purl/1751978. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1751978,
title = {Materials Data on KCrPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {KCrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.48 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Cr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom.},
doi = {10.17188/1751978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}