U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaW6NCl18 by Materials Project
Abstract
CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–Cl bond lengths are 2.82 Å. W+3.17+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one CaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.17+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one W+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-1213997
- 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-Cl-N-W; CaW6NCl18; crystal structure
- OSTI Identifier:
- 1698917
- DOI:
- https://doi.org/10.17188/1698917
Citation Formats
Materials Data on CaW6NCl18 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698917.
Materials Data on CaW6NCl18 by Materials Project. United States. doi:https://doi.org/10.17188/1698917
2020.
"Materials Data on CaW6NCl18 by Materials Project". United States. doi:https://doi.org/10.17188/1698917. https://www.osti.gov/servlets/purl/1698917. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1698917,
title = {Materials Data on CaW6NCl18 by Materials Project},
abstractNote = {CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–Cl bond lengths are 2.82 Å. W+3.17+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one CaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.17+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one W+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.17+ atoms.},
doi = {10.17188/1698917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}