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Title: Materials Data on CaPbSe2 by Materials Project

Abstract

CaPbSe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with eight equivalent PbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Ca–Se bond lengths. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with eight equivalent CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ca2+ and two equivalent Pb2+ atoms to form SeCa4Pb2 octahedra that share corners with six equivalent SeCa4Pb2 octahedra and edges with twelve SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1227206
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; CaPbSe2; Ca-Pb-Se
OSTI Identifier:
1722162
DOI:
https://doi.org/10.17188/1722162

Citation Formats

The Materials Project. Materials Data on CaPbSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722162.
The Materials Project. Materials Data on CaPbSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1722162
The Materials Project. 2020. "Materials Data on CaPbSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1722162. https://www.osti.gov/servlets/purl/1722162. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722162,
title = {Materials Data on CaPbSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPbSe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with eight equivalent PbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Ca–Se bond lengths. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with eight equivalent CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ca2+ and two equivalent Pb2+ atoms to form SeCa4Pb2 octahedra that share corners with six equivalent SeCa4Pb2 octahedra and edges with twelve SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1722162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}