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Title: Materials Data on Rb3IO by Materials Project

Abstract

Rb3OI 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 in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 4.03–4.13 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four I1- atoms. Both Rb–O bond lengths are 2.74 Å. There are two shorter (4.03 Å) and two longer (4.14 Å) Rb–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with three equivalent IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and a faceface with one ORb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight IRb12 cuboctahedra. The corner-sharing octahedral tiltmore » angles are 2°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with nine IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and faces with seven ORb6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with twelve IRb12 cuboctahedra, faces with six equivalent IRb12 cuboctahedra, and faces with eight ORb6 octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-29019
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; Rb3IO; I-O-Rb
OSTI Identifier:
1203067
DOI:
https://doi.org/10.17188/1203067

Citation Formats

The Materials Project. Materials Data on Rb3IO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203067.
The Materials Project. Materials Data on Rb3IO by Materials Project. United States. doi:https://doi.org/10.17188/1203067
The Materials Project. 2020. "Materials Data on Rb3IO by Materials Project". United States. doi:https://doi.org/10.17188/1203067. https://www.osti.gov/servlets/purl/1203067. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203067,
title = {Materials Data on Rb3IO by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3OI 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 in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 4.03–4.13 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four I1- atoms. Both Rb–O bond lengths are 2.74 Å. There are two shorter (4.03 Å) and two longer (4.14 Å) Rb–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with three equivalent IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and a faceface with one ORb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight IRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with nine IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and faces with seven ORb6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with twelve IRb12 cuboctahedra, faces with six equivalent IRb12 cuboctahedra, and faces with eight ORb6 octahedra.},
doi = {10.17188/1203067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}