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Title: Materials Data on In3Cu3O8 by Materials Project

Abstract

Cu3In3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.56 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.23 Å) In–O bond lengths.more » In the third In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.21–2.24 Å. In the fourth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the second O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the sixth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the seventh O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the eighth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759544
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; In3Cu3O8; Cu-In-O
OSTI Identifier:
1291442
DOI:
10.17188/1291442

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In3Cu3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291442.
Persson, Kristin, & Project, Materials. Materials Data on In3Cu3O8 by Materials Project. United States. doi:10.17188/1291442.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on In3Cu3O8 by Materials Project". United States. doi:10.17188/1291442. https://www.osti.gov/servlets/purl/1291442. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1291442,
title = {Materials Data on In3Cu3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu3In3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.56 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.23 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.21–2.24 Å. In the fourth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the second O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the sixth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the seventh O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the eighth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.},
doi = {10.17188/1291442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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