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Title: Materials Data on Cd(PO3)2 by Materials Project

Abstract

Cd(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spreadmore » of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-866339
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; Cd(PO3)2; Cd-O-P
OSTI Identifier:
1311557
DOI:
https://doi.org/10.17188/1311557

Citation Formats

The Materials Project. Materials Data on Cd(PO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311557.
The Materials Project. Materials Data on Cd(PO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1311557
The Materials Project. 2020. "Materials Data on Cd(PO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1311557. https://www.osti.gov/servlets/purl/1311557. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1311557,
title = {Materials Data on Cd(PO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.},
doi = {10.17188/1311557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}