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}
}