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Title: Materials Data on MnCr(PO4)2 by Materials Project

Abstract

CrMn(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one CrO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Cr–O bond lengths. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. All Cr–O bond lengths are 2.08 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Mn–O bondmore » lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.95 Å) and three longer (2.09 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.95 Å) and three longer (2.10 Å) Mn–O bond lengths. 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 and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There is two shorter (1.51 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one Mn2+, 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 3-coordinate geometry to one Cr4+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-780896
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; MnCr(PO4)2; Cr-Mn-O-P
OSTI Identifier:
1307338
DOI:
https://doi.org/10.17188/1307338

Citation Formats

The Materials Project. Materials Data on MnCr(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307338.
The Materials Project. Materials Data on MnCr(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1307338
The Materials Project. 2020. "Materials Data on MnCr(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1307338. https://www.osti.gov/servlets/purl/1307338. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1307338,
title = {Materials Data on MnCr(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrMn(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one CrO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Cr–O bond lengths. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. All Cr–O bond lengths are 2.08 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.95 Å) and three longer (2.09 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.95 Å) and three longer (2.10 Å) Mn–O bond lengths. 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 and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There is two shorter (1.51 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one Mn2+, 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 3-coordinate geometry to one Cr4+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.},
doi = {10.17188/1307338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}