U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Rb2Cr(BrCl)2 by Materials Project
Abstract
Rb2CrCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are four shorter (3.61 Å) and one longer (3.63 Å) Rb–Br bond lengths. All Rb–Cl bond lengths are 3.45 Å. Cr2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CrBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–Br bond lengths are 2.63 Å. All Cr–Cl bond lengths are 2.54 Å. Br1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with five equivalent BrRb5Cr octahedra, corners with twelve equivalent ClRb4Cr2 octahedra, edges with eight equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with two equivalent ClRb4Cr2 octahedra, corners with twelve equivalent BrRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with four equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range frommore »
- Publication Date:
- Other Number(s):
- mp-1025321
- 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; Br-Cl-Cr-Rb; Rb2Cr(BrCl)2; crystal structure
- OSTI Identifier:
- 1355423
- DOI:
- https://doi.org/10.17188/1355423
Citation Formats
Materials Data on Rb2Cr(BrCl)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355423.
Materials Data on Rb2Cr(BrCl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1355423
2020.
"Materials Data on Rb2Cr(BrCl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1355423. https://www.osti.gov/servlets/purl/1355423. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1355423,
title = {Materials Data on Rb2Cr(BrCl)2 by Materials Project},
abstractNote = {Rb2CrCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are four shorter (3.61 Å) and one longer (3.63 Å) Rb–Br bond lengths. All Rb–Cl bond lengths are 3.45 Å. Cr2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CrBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–Br bond lengths are 2.63 Å. All Cr–Cl bond lengths are 2.54 Å. Br1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with five equivalent BrRb5Cr octahedra, corners with twelve equivalent ClRb4Cr2 octahedra, edges with eight equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with two equivalent ClRb4Cr2 octahedra, corners with twelve equivalent BrRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with four equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.},
doi = {10.17188/1355423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}