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Title: Materials Data on Ca5P3ClO12 by Materials Project

Abstract

Ca5(PO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In themore » fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-39460
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; Ca5P3ClO12; Ca-Cl-O-P
OSTI Identifier:
1207661
DOI:
10.17188/1207661

Citation Formats

The Materials Project. Materials Data on Ca5P3ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207661.
The Materials Project. Materials Data on Ca5P3ClO12 by Materials Project. United States. doi:10.17188/1207661.
The Materials Project. 2020. "Materials Data on Ca5P3ClO12 by Materials Project". United States. doi:10.17188/1207661. https://www.osti.gov/servlets/purl/1207661. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207661,
title = {Materials Data on Ca5P3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(PO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1207661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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