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Title: Materials Data on CrI2 by Materials Project

Abstract

I2Cr is Molybdenite structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two I2Cr sheets oriented in the (0, 0, 1) direction. Cr2+ is bonded to five I1- atoms to form a mixture of distorted corner and edge-sharing CrI5 square pyramids. There are four shorter (2.73 Å) and one longer (3.48 Å) Cr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-567687
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; CrI2; Cr-I
OSTI Identifier:
1273991
DOI:
https://doi.org/10.17188/1273991

Citation Formats

The Materials Project. Materials Data on CrI2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273991.
The Materials Project. Materials Data on CrI2 by Materials Project. United States. doi:https://doi.org/10.17188/1273991
The Materials Project. 2020. "Materials Data on CrI2 by Materials Project". United States. doi:https://doi.org/10.17188/1273991. https://www.osti.gov/servlets/purl/1273991. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1273991,
title = {Materials Data on CrI2 by Materials Project},
author = {The Materials Project},
abstractNote = {I2Cr is Molybdenite structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two I2Cr sheets oriented in the (0, 0, 1) direction. Cr2+ is bonded to five I1- atoms to form a mixture of distorted corner and edge-sharing CrI5 square pyramids. There are four shorter (2.73 Å) and one longer (3.48 Å) Cr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms.},
doi = {10.17188/1273991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}