skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbMnCl3 by Materials Project

Abstract

RbMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.62 Å) and six longer (3.66 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Rb–Cl bond distances ranging from 3.62–3.71 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.54 Å. In the second Mn2+ site, Mn2+ ismore » bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent MnCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-569309
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbMnCl3; Cl-Mn-Rb
OSTI Identifier:
1275030
DOI:
10.17188/1275030

Citation Formats

The Materials Project. Materials Data on RbMnCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275030.
The Materials Project. Materials Data on RbMnCl3 by Materials Project. United States. doi:10.17188/1275030.
The Materials Project. 2020. "Materials Data on RbMnCl3 by Materials Project". United States. doi:10.17188/1275030. https://www.osti.gov/servlets/purl/1275030. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1275030,
title = {Materials Data on RbMnCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.62 Å) and six longer (3.66 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Rb–Cl bond distances ranging from 3.62–3.71 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.54 Å. In the second Mn2+ site, Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent MnCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms.},
doi = {10.17188/1275030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: