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Title: Materials Data on Ba8In6O17 by Materials Project

Abstract

Ba8In6O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.69–3.05 Å. In the second 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 2.63–3.13 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 2.07–2.23 Å. In the second In3+ site, 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 2.07–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinatemore » geometry to four Ba2+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to three equivalent Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two equivalent OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two In3+ atoms.« less

Publication Date:
Other Number(s):
mp-1178536
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; Ba8In6O17; Ba-In-O
OSTI Identifier:
1728754
DOI:
https://doi.org/10.17188/1728754

Citation Formats

The Materials Project. Materials Data on Ba8In6O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728754.
The Materials Project. Materials Data on Ba8In6O17 by Materials Project. United States. doi:https://doi.org/10.17188/1728754
The Materials Project. 2020. "Materials Data on Ba8In6O17 by Materials Project". United States. doi:https://doi.org/10.17188/1728754. https://www.osti.gov/servlets/purl/1728754. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728754,
title = {Materials Data on Ba8In6O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8In6O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.69–3.05 Å. In the second 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 2.63–3.13 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 2.07–2.23 Å. In the second In3+ site, 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 2.07–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to three equivalent Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two equivalent OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two In3+ atoms.},
doi = {10.17188/1728754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}