U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-759544
- 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; In3Cu3O8; Cu-In-O
- OSTI Identifier:
- 1291442
- DOI:
- https://doi.org/10.17188/1291442
Citation Formats
The Materials Project. Materials Data on In3Cu3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291442.
The Materials Project. Materials Data on In3Cu3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1291442
The Materials Project. 2020.
"Materials Data on In3Cu3O8 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}