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Title: Materials Data on MnCr2Ni3(PO4)6 by Materials Project

Abstract

Cr2MnNi3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ 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 NiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Cr–O bond lengths. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. All Cr–O bond lengths are 2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) Mn–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 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 (2.08 Å) Ni–O bond lengths. In the second Ni2+more » site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 (2.07 Å) Ni–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 MnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777895
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; MnCr2Ni3(PO4)6; Cr-Mn-Ni-O-P
OSTI Identifier:
1305331
DOI:
10.17188/1305331

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MnCr2Ni3(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305331.
Persson, Kristin, & Project, Materials. Materials Data on MnCr2Ni3(PO4)6 by Materials Project. United States. doi:10.17188/1305331.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MnCr2Ni3(PO4)6 by Materials Project". United States. doi:10.17188/1305331. https://www.osti.gov/servlets/purl/1305331. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305331,
title = {Materials Data on MnCr2Ni3(PO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr2MnNi3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ 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 NiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Cr–O bond lengths. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. All Cr–O bond lengths are 2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) Mn–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 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 (2.08 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 (2.07 Å) Ni–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 MnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom.},
doi = {10.17188/1305331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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