U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Rb3Ca2Cl7 by Materials Project
Abstract
Rb3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.78 Å) and four longer (3.82 Å) Rb–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (2.70 Å) and one longer (2.73 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the third Cl1- site, Cl1- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1209277
- 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; Rb3Ca2Cl7; Ca-Cl-Rb
- OSTI Identifier:
- 1676271
- DOI:
- https://doi.org/10.17188/1676271
Citation Formats
The Materials Project. Materials Data on Rb3Ca2Cl7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676271.
The Materials Project. Materials Data on Rb3Ca2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1676271
The Materials Project. 2020.
"Materials Data on Rb3Ca2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1676271. https://www.osti.gov/servlets/purl/1676271. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676271,
title = {Materials Data on Rb3Ca2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.78 Å) and four longer (3.82 Å) Rb–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (2.70 Å) and one longer (2.73 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1676271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}