U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2In2O5 by Materials Project
Abstract
Ca2In2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one InO6 octahedra, corners with seven equivalent CaO6 octahedra, corners with four equivalent InO4 tetrahedra, an edgeedge with one CaO6 octahedra, edges with two equivalent InO6 octahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent InO6 octahedra, corners with two equivalent InO4 tetrahedra, edges with four equivalent CaO6 octahedra, and faces with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra, corners with eight equivalent CaO6 octahedra, and corners with two equivalent InO4 tetrahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-769778
- 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; Ca2In2O5; Ca-In-O
- OSTI Identifier:
- 1299124
- DOI:
- https://doi.org/10.17188/1299124
Citation Formats
The Materials Project. Materials Data on Ca2In2O5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1299124.
The Materials Project. Materials Data on Ca2In2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1299124
The Materials Project. 2017.
"Materials Data on Ca2In2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1299124. https://www.osti.gov/servlets/purl/1299124. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1299124,
title = {Materials Data on Ca2In2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2In2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one InO6 octahedra, corners with seven equivalent CaO6 octahedra, corners with four equivalent InO4 tetrahedra, an edgeedge with one CaO6 octahedra, edges with two equivalent InO6 octahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent InO6 octahedra, corners with two equivalent InO4 tetrahedra, edges with four equivalent CaO6 octahedra, and faces with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra, corners with eight equivalent CaO6 octahedra, and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–80°. There are a spread of In–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two In3+ atoms to form distorted OCa2In2 trigonal pyramids that share corners with four equivalent OCa2In2 tetrahedra, corners with four equivalent OCa3In2 trigonal bipyramids, corners with four equivalent OCa2In2 trigonal pyramids, and edges with three equivalent OCa3In2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent In3+ atoms to form OCa2In2 tetrahedra that share corners with two equivalent OCa2In2 tetrahedra, corners with six equivalent OCa3In2 trigonal bipyramids, and corners with eight equivalent OCa2In2 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent In3+ atoms to form distorted OCa3In2 trigonal bipyramids that share corners with three equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In2 trigonal bipyramids, corners with four equivalent OCa2In2 trigonal pyramids, edges with five equivalent OCa3In2 trigonal bipyramids, and edges with three equivalent OCa2In2 trigonal pyramids.},
doi = {10.17188/1299124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 11 00:00:00 EDT 2017},
month = {Thu May 11 00:00:00 EDT 2017}
}