U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CdI2 by Materials Project
Abstract
CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of five CdI2 sheets oriented in the (0, 0, 1) direction. In one of the CdI2 sheets, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CdI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.01 Å) and three longer (3.21 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CdI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.94 Å) and three longer (3.33 Å) Cd–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ and three equivalent I1- atoms. All I–I bond lengths are 3.94 Å. In the second I1- site, I1- is bonded to six Cd2+ atoms to form edge-sharing ICd6 octahedra. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the fourthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-582619
- 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; CdI2; Cd-I
- OSTI Identifier:
- 1276990
- DOI:
- https://doi.org/10.17188/1276990
Citation Formats
The Materials Project. Materials Data on CdI2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276990.
The Materials Project. Materials Data on CdI2 by Materials Project. United States. doi:https://doi.org/10.17188/1276990
The Materials Project. 2020.
"Materials Data on CdI2 by Materials Project". United States. doi:https://doi.org/10.17188/1276990. https://www.osti.gov/servlets/purl/1276990. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1276990,
title = {Materials Data on CdI2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of five CdI2 sheets oriented in the (0, 0, 1) direction. In one of the CdI2 sheets, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CdI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.01 Å) and three longer (3.21 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CdI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.94 Å) and three longer (3.33 Å) Cd–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ and three equivalent I1- atoms. All I–I bond lengths are 3.94 Å. In the second I1- site, I1- is bonded to six Cd2+ atoms to form edge-sharing ICd6 octahedra. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the fourth I1- site, I1- is bonded in a distorted q6 geometry to nine I1- atoms. All I–I bond lengths are 4.34 Å. In four of the CdI2 sheets, Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. There are three shorter (3.03 Å) and three longer (3.05 Å) Cd–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.},
doi = {10.17188/1276990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}