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Title: Materials Data on Cd5P3ClO12 by Materials Project

Abstract

Cd5P3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six equivalent CdClO5 pentagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. The Cd–Cl bond length is 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2-more » site, O2- is bonded to three Cd2+ and one P5+ atom to form distorted edge-sharing OCd3P tetrahedra. Cl1- is bonded in a trigonal planar geometry to three equivalent Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23643
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cd5P3ClO12; Cd-Cl-O-P
OSTI Identifier:
1199633
DOI:
https://doi.org/10.17188/1199633

Citation Formats

The Materials Project. Materials Data on Cd5P3ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199633.
The Materials Project. Materials Data on Cd5P3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1199633
The Materials Project. 2020. "Materials Data on Cd5P3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1199633. https://www.osti.gov/servlets/purl/1199633. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199633,
title = {Materials Data on Cd5P3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd5P3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six equivalent CdClO5 pentagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. The Cd–Cl bond length is 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one P5+ atom to form distorted edge-sharing OCd3P tetrahedra. Cl1- is bonded in a trigonal planar geometry to three equivalent Cd2+ atoms.},
doi = {10.17188/1199633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}