U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Rb2CrCl4 by Materials Project
Abstract
Rb2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.62 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.52 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-676398
- 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; Rb2CrCl4; Cl-Cr-Rb
- OSTI Identifier:
- 1283038
- DOI:
- https://doi.org/10.17188/1283038
Citation Formats
The Materials Project. Materials Data on Rb2CrCl4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283038.
The Materials Project. Materials Data on Rb2CrCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1283038
The Materials Project. 2020.
"Materials Data on Rb2CrCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1283038. https://www.osti.gov/servlets/purl/1283038. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1283038,
title = {Materials Data on Rb2CrCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.62 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.52 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},
doi = {10.17188/1283038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}