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Title: Materials Data on Mn3Co3(SbO8)2 by Materials Project

Abstract

Mn3Co3(SbO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distancesmore » ranging from 1.90–1.99 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–O bond distances ranging from 1.94–2.10 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+5.33+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+5.33+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-863857
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn3Co3(SbO8)2; Co-Mn-O-Sb
OSTI Identifier:
1309942
DOI:
https://doi.org/10.17188/1309942

Citation Formats

The Materials Project. Materials Data on Mn3Co3(SbO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309942.
The Materials Project. Materials Data on Mn3Co3(SbO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1309942
The Materials Project. 2020. "Materials Data on Mn3Co3(SbO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1309942. https://www.osti.gov/servlets/purl/1309942. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1309942,
title = {Materials Data on Mn3Co3(SbO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3Co3(SbO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–O bond distances ranging from 1.94–2.10 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+5.33+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+5.33+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one Sb5+ atom.},
doi = {10.17188/1309942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}