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Title: Materials Data on CsPrCdSe3 by Materials Project

Abstract

CsPrCdSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.07 Å. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent PrSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with four equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (3.02 Å) and two longer (3.06 Å) Pr–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and edges with four equivalent PrSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Pr3+, and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Cd2+ atoms.

Publication Date:
Other Number(s):
mp-11118
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; CsPrCdSe3; Cd-Cs-Pr-Se
OSTI Identifier:
1187579
DOI:
https://doi.org/10.17188/1187579

Citation Formats

The Materials Project. Materials Data on CsPrCdSe3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1187579.
The Materials Project. Materials Data on CsPrCdSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1187579
The Materials Project. 2017. "Materials Data on CsPrCdSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1187579. https://www.osti.gov/servlets/purl/1187579. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1187579,
title = {Materials Data on CsPrCdSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPrCdSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.07 Å. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent PrSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with four equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (3.02 Å) and two longer (3.06 Å) Pr–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and edges with four equivalent PrSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Pr3+, and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Cd2+ atoms.},
doi = {10.17188/1187579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}