U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaGd2O4 by Materials Project
Abstract
CaGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.21–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form amore »
- Publication Date:
- Other Number(s):
- mp-776418
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Gd-O; CaGd2O4; crystal structure
- OSTI Identifier:
- 1304263
- DOI:
- https://doi.org/10.17188/1304263
Citation Formats
Materials Data on CaGd2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304263.
Materials Data on CaGd2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1304263
2020.
"Materials Data on CaGd2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1304263. https://www.osti.gov/servlets/purl/1304263. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1304263,
title = {Materials Data on CaGd2O4 by Materials Project},
abstractNote = {CaGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.21–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OCa2Gd3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids.},
doi = {10.17188/1304263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}