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

Abstract

Cr3(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.78–2.01 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.92–2.24 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.24 Å. There are four 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 and a cornercorner with onemore » CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second 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 36–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and an edgeedge with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-31744
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:
1205879
DOI:
10.17188/1205879

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr3(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205879.
Persson, Kristin, & Project, Materials. Materials Data on Cr3(PO4)4 by Materials Project. United States. doi:10.17188/1205879.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cr3(PO4)4 by Materials Project". United States. doi:10.17188/1205879. https://www.osti.gov/servlets/purl/1205879. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1205879,
title = {Materials Data on Cr3(PO4)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr3(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.78–2.01 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.92–2.24 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.24 Å. There are four 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 and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second 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 36–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and an edgeedge with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom.},
doi = {10.17188/1205879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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