Materials Data on CaYGa3O7 by Materials Project
Abstract
CaYGa3O7 is Esseneite-like structured and crystallizes in the orthorhombic Cmm2 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 2.43–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.90 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 trigonal pyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaY2Ga tetrahedra and edges with two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227159
- 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; CaYGa3O7; Ca-Ga-O-Y
- OSTI Identifier:
- 1672632
- DOI:
- https://doi.org/10.17188/1672632
Citation Formats
The Materials Project. Materials Data on CaYGa3O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672632.
The Materials Project. Materials Data on CaYGa3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1672632
The Materials Project. 2020.
"Materials Data on CaYGa3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1672632. https://www.osti.gov/servlets/purl/1672632. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1672632,
title = {Materials Data on CaYGa3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaYGa3O7 is Esseneite-like structured and crystallizes in the orthorhombic Cmm2 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 2.43–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.90 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 trigonal pyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaY2Ga tetrahedra and edges with two equivalent OCa2YGa tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ga3+ atoms to form distorted OY2Ga2 tetrahedra that share corners with four OCa2YGa tetrahedra and edges with two equivalent OCaY2Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Y3+, and one Ga3+ atom to form distorted OCaY2Ga tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two OY2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa2YGa tetrahedra.},
doi = {10.17188/1672632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}