Materials Data on Ca3W2O7 by Materials Project
Abstract
Ca3W2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of W–O bond distances ranging from 2.05–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one W4+ atom to form distorted corner-sharing OCa3W tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-3726
- 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; Ca3W2O7; Ca-O-W
- OSTI Identifier:
- 1320674
- DOI:
- https://doi.org/10.17188/1320674
Citation Formats
The Materials Project. Materials Data on Ca3W2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320674.
The Materials Project. Materials Data on Ca3W2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320674
The Materials Project. 2020.
"Materials Data on Ca3W2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320674. https://www.osti.gov/servlets/purl/1320674. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1320674,
title = {Materials Data on Ca3W2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3W2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of W–O bond distances ranging from 2.05–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one W4+ atom to form distorted corner-sharing OCa3W tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra.},
doi = {10.17188/1320674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}