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Title: Materials Data on KCa(PO3)3 by Materials Project

Abstract

KCa(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CaO6 octahedra. All K–O bond lengths are 2.85 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Ca–O bond lengths are 2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

Publication Date:
Other Number(s):
mp-11625
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; KCa(PO3)3; Ca-K-O-P
OSTI Identifier:
1188112
DOI:
https://doi.org/10.17188/1188112

Citation Formats

The Materials Project. Materials Data on KCa(PO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188112.
The Materials Project. Materials Data on KCa(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1188112
The Materials Project. 2020. "Materials Data on KCa(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1188112. https://www.osti.gov/servlets/purl/1188112. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1188112,
title = {Materials Data on KCa(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCa(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CaO6 octahedra. All K–O bond lengths are 2.85 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Ca–O bond lengths are 2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.},
doi = {10.17188/1188112},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}