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Title: Materials Data on Ba3MgV4O14 by Materials Project

Abstract

Ba3MgV4O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.38 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. In the second V5+ site,more » V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of V–O bond distances ranging from 1.68–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Mg2+, and one V5+ 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 bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-1195880
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; Ba3MgV4O14; Ba-Mg-O-V
OSTI Identifier:
1748664
DOI:
https://doi.org/10.17188/1748664

Citation Formats

The Materials Project. Materials Data on Ba3MgV4O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748664.
The Materials Project. Materials Data on Ba3MgV4O14 by Materials Project. United States. doi:https://doi.org/10.17188/1748664
The Materials Project. 2020. "Materials Data on Ba3MgV4O14 by Materials Project". United States. doi:https://doi.org/10.17188/1748664. https://www.osti.gov/servlets/purl/1748664. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748664,
title = {Materials Data on Ba3MgV4O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3MgV4O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.38 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of V–O bond distances ranging from 1.68–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Mg2+, and one V5+ 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 bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom.},
doi = {10.17188/1748664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}