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Title: Materials Data on Rb2CrBrCl3 by Materials Project

Abstract

Rb2CrCl3Br is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 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 one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.39–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.63 Å. There are three shorter (3.46 Å) and two longer (3.47 Å) Rb–Cl bond lengths. Cr2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CrBrCl5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Cr–Br bond length is 2.63 Å. There are three shorter (2.46 Å) and two longer (2.66 Å) Cr–Cl bond lengths. Br1- is bonded to five Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with four equivalent BrRb5Cr octahedra, corners with thirteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. Theremore » are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share a cornercorner with one BrRb5Cr octahedra, corners with sixteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with six equivalent BrRb5Cr octahedra, corners with eight ClRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with two equivalent BrRb5Cr octahedra, and faces with six ClRb5Cr octahedra. The corner-sharing octahedra tilt angles range from 1–57°.« less

Authors:
Publication Date:
Other Number(s):
mp-1219758
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; Rb2CrBrCl3; Br-Cl-Cr-Rb
OSTI Identifier:
1740560
DOI:
https://doi.org/10.17188/1740560

Citation Formats

The Materials Project. Materials Data on Rb2CrBrCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740560.
The Materials Project. Materials Data on Rb2CrBrCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1740560
The Materials Project. 2020. "Materials Data on Rb2CrBrCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1740560. https://www.osti.gov/servlets/purl/1740560. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1740560,
title = {Materials Data on Rb2CrBrCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2CrCl3Br is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 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 one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.39–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.63 Å. There are three shorter (3.46 Å) and two longer (3.47 Å) Rb–Cl bond lengths. Cr2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CrBrCl5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Cr–Br bond length is 2.63 Å. There are three shorter (2.46 Å) and two longer (2.66 Å) Cr–Cl bond lengths. Br1- is bonded to five Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with four equivalent BrRb5Cr octahedra, corners with thirteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share a cornercorner with one BrRb5Cr octahedra, corners with sixteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with six equivalent BrRb5Cr octahedra, corners with eight ClRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with two equivalent BrRb5Cr octahedra, and faces with six ClRb5Cr octahedra. The corner-sharing octahedra tilt angles range from 1–57°.},
doi = {10.17188/1740560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}