U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNdGaO4 by Materials Project
Abstract
CaNdGaO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ga–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom to form distorted corner-sharing OCa2Nd2Ga square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Ga3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1227100
- 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-Ga-Nd-O; CaNdGaO4; crystal structure
- OSTI Identifier:
- 1705095
- DOI:
- https://doi.org/10.17188/1705095
Citation Formats
Materials Data on CaNdGaO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705095.
Materials Data on CaNdGaO4 by Materials Project. United States. doi:https://doi.org/10.17188/1705095
2020.
"Materials Data on CaNdGaO4 by Materials Project". United States. doi:https://doi.org/10.17188/1705095. https://www.osti.gov/servlets/purl/1705095. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705095,
title = {Materials Data on CaNdGaO4 by Materials Project},
abstractNote = {CaNdGaO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ga–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom to form distorted corner-sharing OCa2Nd2Ga square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Ga3+ atoms.},
doi = {10.17188/1705095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}