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Title: Materials Data on Ba2In2O5 by Materials Project

Abstract

Ba2In2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.99–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ andmore » two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.« less

Publication Date:
Other Number(s):
mp-673678
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; Ba2In2O5; Ba-In-O
OSTI Identifier:
1282382
DOI:
10.17188/1282382

Citation Formats

The Materials Project. Materials Data on Ba2In2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282382.
The Materials Project. Materials Data on Ba2In2O5 by Materials Project. United States. doi:10.17188/1282382.
The Materials Project. 2020. "Materials Data on Ba2In2O5 by Materials Project". United States. doi:10.17188/1282382. https://www.osti.gov/servlets/purl/1282382. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1282382,
title = {Materials Data on Ba2In2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2In2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.99–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1282382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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