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Title: Materials Data on Ba2In2O5 by Materials Project

Abstract

Ba2In2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.67–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with four OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with fourmore » OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-752827
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; Ba2In2O5; Ba-In-O
OSTI Identifier:
1288820
DOI:
https://doi.org/10.17188/1288820

Citation Formats

The Materials Project. Materials Data on Ba2In2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288820.
The Materials Project. Materials Data on Ba2In2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1288820
The Materials Project. 2020. "Materials Data on Ba2In2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1288820. https://www.osti.gov/servlets/purl/1288820. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288820,
title = {Materials Data on Ba2In2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2In2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.67–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with four OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms.},
doi = {10.17188/1288820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}