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Title: Materials Data on Ca5P3ClO12 by Materials Project

Abstract

Ca5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. Both Ca–Cl bond lengths are 3.02 Å. In the second 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 2.41–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted face-sharing ClCa6 octahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554236
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:
1267808
DOI:
10.17188/1267808

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca5P3ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267808.
Persson, Kristin, & Project, Materials. Materials Data on Ca5P3ClO12 by Materials Project. United States. doi:10.17188/1267808.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca5P3ClO12 by Materials Project". United States. doi:10.17188/1267808. https://www.osti.gov/servlets/purl/1267808. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1267808,
title = {Materials Data on Ca5P3ClO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. Both Ca–Cl bond lengths are 3.02 Å. In the second 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 2.41–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted face-sharing ClCa6 octahedra.},
doi = {10.17188/1267808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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