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Title: Materials Data on Ba2MnV2HO9 by Materials Project

Abstract

Ba2V2MnHO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances rangingmore » from 1.96–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Mn3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-1192656
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; Ba2MnV2HO9; Ba-H-Mn-O-V
OSTI Identifier:
1707234
DOI:
https://doi.org/10.17188/1707234

Citation Formats

The Materials Project. Materials Data on Ba2MnV2HO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707234.
The Materials Project. Materials Data on Ba2MnV2HO9 by Materials Project. United States. doi:https://doi.org/10.17188/1707234
The Materials Project. 2019. "Materials Data on Ba2MnV2HO9 by Materials Project". United States. doi:https://doi.org/10.17188/1707234. https://www.osti.gov/servlets/purl/1707234. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1707234,
title = {Materials Data on Ba2MnV2HO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2V2MnHO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Mn3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom.},
doi = {10.17188/1707234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}