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Title: Materials Data on Cr3(PO4)4 by Materials Project

Abstract

Cr3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cr3(PO4)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to formmore » PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-695952
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; Cr3(PO4)4; Cr-O-P
OSTI Identifier:
1284920
DOI:
10.17188/1284920

Citation Formats

The Materials Project. Materials Data on Cr3(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284920.
The Materials Project. Materials Data on Cr3(PO4)4 by Materials Project. United States. doi:10.17188/1284920.
The Materials Project. 2020. "Materials Data on Cr3(PO4)4 by Materials Project". United States. doi:10.17188/1284920. https://www.osti.gov/servlets/purl/1284920. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284920,
title = {Materials Data on Cr3(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cr3(PO4)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1284920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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