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Title: Materials Data on BaMn9V6(HO13)2 by Materials Project

Abstract

BaV6Mn9(HO13)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent MnO6 octahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are six shorter (2.91 Å) and six longer (3.23 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with three equivalent MnO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with six equivalent MnO6 octahedra.more » All Mn–O bond lengths are 2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five equivalent VO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Mn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194843
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; BaMn9V6(HO13)2; Ba-H-Mn-O-V
OSTI Identifier:
1738458
DOI:
https://doi.org/10.17188/1738458

Citation Formats

The Materials Project. Materials Data on BaMn9V6(HO13)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1738458.
The Materials Project. Materials Data on BaMn9V6(HO13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738458
The Materials Project. 2019. "Materials Data on BaMn9V6(HO13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738458. https://www.osti.gov/servlets/purl/1738458. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1738458,
title = {Materials Data on BaMn9V6(HO13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaV6Mn9(HO13)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent MnO6 octahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are six shorter (2.91 Å) and six longer (3.23 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with three equivalent MnO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five equivalent VO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Mn2+ atoms.},
doi = {10.17188/1738458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}