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Title: Materials Data on Mn3Cr2Sb(PO4)6 by Materials Project

Abstract

Cr2Mn3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one SbO6 octahedra. There are three shorter (2.11 Å) and three longer (2.23 Å) Cr–O bond lengths. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.10 Å) Cr–O bond lengths. 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 (1.98 Å) and three longer (2.14 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a facefacemore » with one CrO6 octahedra. There are three shorter (2.06 Å) and three longer (2.24 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 (2.02 Å) and three longer (2.16 Å) Mn–O bond lengths. Sb3+ is bonded to six O2- atoms to form distorted SbO6 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 (2.05 Å) Sb–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 a cornercorner with one SbO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of P–O bond distances ranging from 1.50–1.65 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 Cr+4.50+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, 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 one Cr+4.50+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, 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-776056
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; Mn3Cr2Sb(PO4)6; Cr-Mn-O-P-Sb
OSTI Identifier:
1304106
DOI:
10.17188/1304106

Citation Formats

The Materials Project. Materials Data on Mn3Cr2Sb(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304106.
The Materials Project. Materials Data on Mn3Cr2Sb(PO4)6 by Materials Project. United States. doi:10.17188/1304106.
The Materials Project. 2020. "Materials Data on Mn3Cr2Sb(PO4)6 by Materials Project". United States. doi:10.17188/1304106. https://www.osti.gov/servlets/purl/1304106. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304106,
title = {Materials Data on Mn3Cr2Sb(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2Mn3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one SbO6 octahedra. There are three shorter (2.11 Å) and three longer (2.23 Å) Cr–O bond lengths. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.10 Å) Cr–O bond lengths. 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 (1.98 Å) and three longer (2.14 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (2.06 Å) and three longer (2.24 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 (2.02 Å) and three longer (2.16 Å) Mn–O bond lengths. Sb3+ is bonded to six O2- atoms to form distorted SbO6 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 (2.05 Å) Sb–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 a cornercorner with one SbO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of P–O bond distances ranging from 1.50–1.65 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 Cr+4.50+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, 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 one Cr+4.50+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, 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 = {10.17188/1304106},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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