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Title: Materials Data on Ca2PClO4 by Materials Project

Abstract

Ca2PO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. Both Ca–Cl bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.68 Å. There are one shorter (2.80 Å) and one longer (3.03 Å) Ca–Cl bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 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 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. Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554081
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; Ca2PClO4; Ca-Cl-O-P
OSTI Identifier:
1267727
DOI:
10.17188/1267727

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2PClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267727.
Persson, Kristin, & Project, Materials. Materials Data on Ca2PClO4 by Materials Project. United States. doi:10.17188/1267727.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2PClO4 by Materials Project". United States. doi:10.17188/1267727. https://www.osti.gov/servlets/purl/1267727. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267727,
title = {Materials Data on Ca2PClO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2PO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. Both Ca–Cl bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.68 Å. There are one shorter (2.80 Å) and one longer (3.03 Å) Ca–Cl bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 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 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. Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.},
doi = {10.17188/1267727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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