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Title: Materials Data on Mn3NbCr2(PO4)6 by Materials Project

Abstract

NbCr2Mn3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.92 Å) and three longer (2.11 Å) Nb–O bond lengths. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NbO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.10 Å) and three longer (2.19 Å) Cr–O bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form 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 (2.08 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 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There aremore » three shorter (1.99 Å) and three longer (2.17 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 (2.05 Å) and three longer (2.28 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 (2.03 Å) and three longer (2.17 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 a cornercorner with one NbO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.50–1.64 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+3.50+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+3.50+, 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 Nb5+, one Cr+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+3.50+, 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

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775967
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; Mn3NbCr2(PO4)6; Cr-Mn-Nb-O-P
OSTI Identifier:
1303993
DOI:
10.17188/1303993

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn3NbCr2(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303993.
Persson, Kristin, & Project, Materials. Materials Data on Mn3NbCr2(PO4)6 by Materials Project. United States. doi:10.17188/1303993.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn3NbCr2(PO4)6 by Materials Project". United States. doi:10.17188/1303993. https://www.osti.gov/servlets/purl/1303993. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1303993,
title = {Materials Data on Mn3NbCr2(PO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NbCr2Mn3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.92 Å) and three longer (2.11 Å) Nb–O bond lengths. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NbO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.10 Å) and three longer (2.19 Å) Cr–O bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form 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 (2.08 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 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.17 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 (2.05 Å) and three longer (2.28 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 (2.03 Å) and three longer (2.17 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 a cornercorner with one NbO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.50–1.64 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+3.50+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+3.50+, 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 Nb5+, one Cr+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+3.50+, 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 = {10.17188/1303993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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