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Title: Materials Data on RbCaI3 by Materials Project

Abstract

RbCaI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve I1- atoms to form distorted RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with eight equivalent CaI6 octahedra. There are a spread of Rb–I bond distances ranging from 4.31–4.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–I bond distances ranging from 3.09–3.12 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998325
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; RbCaI3; Ca-I-Rb
OSTI Identifier:
1317306
DOI:
https://doi.org/10.17188/1317306

Citation Formats

The Materials Project. Materials Data on RbCaI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317306.
The Materials Project. Materials Data on RbCaI3 by Materials Project. United States. doi:https://doi.org/10.17188/1317306
The Materials Project. 2020. "Materials Data on RbCaI3 by Materials Project". United States. doi:https://doi.org/10.17188/1317306. https://www.osti.gov/servlets/purl/1317306. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1317306,
title = {Materials Data on RbCaI3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCaI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve I1- atoms to form distorted RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with eight equivalent CaI6 octahedra. There are a spread of Rb–I bond distances ranging from 4.31–4.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–I bond distances ranging from 3.09–3.12 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1317306},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}