U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca4Si6W3O19 by Materials Project
Abstract
Ca4W3Si6O19 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.37–2.57 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 2.35–2.57 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both W–O bond lengths are 1.93 Å. In the second W2+ site, W2+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.69 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-1214557
- 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-O-Si-W; Ca4Si6W3O19; crystal structure
- OSTI Identifier:
- 1677716
- DOI:
- https://doi.org/10.17188/1677716
Citation Formats
Materials Data on Ca4Si6W3O19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677716.
Materials Data on Ca4Si6W3O19 by Materials Project. United States. doi:https://doi.org/10.17188/1677716
2020.
"Materials Data on Ca4Si6W3O19 by Materials Project". United States. doi:https://doi.org/10.17188/1677716. https://www.osti.gov/servlets/purl/1677716. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1677716,
title = {Materials Data on Ca4Si6W3O19 by Materials Project},
abstractNote = {Ca4W3Si6O19 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.37–2.57 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 2.35–2.57 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both W–O bond lengths are 1.93 Å. In the second W2+ site, W2+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.69 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two W2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing OCa3Si tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1677716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}