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Title: Materials Data on KCa10(PO4)7 by Materials Project

Abstract

Ca10K(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. Theremore » is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6813
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; KCa10(PO4)7; Ca-K-O-P
OSTI Identifier:
1283745
DOI:
10.17188/1283745

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCa10(PO4)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283745.
Persson, Kristin, & Project, Materials. Materials Data on KCa10(PO4)7 by Materials Project. United States. doi:10.17188/1283745.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCa10(PO4)7 by Materials Project". United States. doi:10.17188/1283745. https://www.osti.gov/servlets/purl/1283745. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283745,
title = {Materials Data on KCa10(PO4)7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca10K(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.},
doi = {10.17188/1283745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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