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Title: Materials Data on Ba2MgO3 by Materials Project

Abstract

Ba2MgO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.42 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven O2- atomsmore » to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the eighth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.23 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.02 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.02 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.02 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mg2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Mg2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mg2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mg2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Mg2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Mg2+ atom.« less

Publication Date:
Other Number(s):
mp-779511
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; Ba2MgO3; Ba-Mg-O
OSTI Identifier:
1306414
DOI:
10.17188/1306414

Citation Formats

The Materials Project. Materials Data on Ba2MgO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306414.
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The Materials Project. Materials Data on Ba2MgO3 by Materials Project. United States. doi:10.17188/1306414.
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The Materials Project. 2020. "Materials Data on Ba2MgO3 by Materials Project". United States. doi:10.17188/1306414. https://www.osti.gov/servlets/purl/1306414. Pub date:Fri May 01 00:00:00 EDT 2020
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@article{osti_1306414,
title = {Materials Data on Ba2MgO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2MgO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.42 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the eighth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four BaO7 pentagonal bipyramids, a cornercorner with one MgO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four MgO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.23 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.02 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.02 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.02 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent MgO4 tetrahedra, and edges with four BaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mg2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mg2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Mg2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mg2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mg2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Mg2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Mg2+ atom.},
doi = {10.17188/1306414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: 10.17188/1306414
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