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Title: Materials Data on Ba4Ga2O7 by Materials Project

Abstract

Ba4Ga2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 2.63–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four GaO4 tetrahedra, edges with two GaO4 tetrahedra, and faces with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.63–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 pentagonal pyramid, corners with three GaO4 tetrahedra, edges with two equivalent BaO6 pentagonal pyramids, and edges with two equivalent GaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There aremore » a spread of Ba–O bond distances ranging from 2.68–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, a cornercorner with one BaO6 pentagonal pyramid, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.98 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent BaO6 pentagonal pyramids, a cornercorner with one GaO4 tetrahedra, and edges with two equivalent BaO6 pentagonal pyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OBa4Ga square pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted corner-sharing OBa3Ga trigonal pyramids. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30198
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; Ba4Ga2O7; Ba-Ga-O
OSTI Identifier:
1204614
DOI:
https://doi.org/10.17188/1204614

Citation Formats

The Materials Project. Materials Data on Ba4Ga2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204614.
The Materials Project. Materials Data on Ba4Ga2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1204614
The Materials Project. 2020. "Materials Data on Ba4Ga2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1204614. https://www.osti.gov/servlets/purl/1204614. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204614,
title = {Materials Data on Ba4Ga2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ga2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 2.63–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four GaO4 tetrahedra, edges with two GaO4 tetrahedra, and faces with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.63–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 pentagonal pyramid, corners with three GaO4 tetrahedra, edges with two equivalent BaO6 pentagonal pyramids, and edges with two equivalent GaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, a cornercorner with one BaO6 pentagonal pyramid, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.98 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent BaO6 pentagonal pyramids, a cornercorner with one GaO4 tetrahedra, and edges with two equivalent BaO6 pentagonal pyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OBa4Ga square pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted corner-sharing OBa3Ga trigonal pyramids. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms.},
doi = {10.17188/1204614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}