U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgCdS2 by Materials Project
Abstract
CdMgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, and edges with eight equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–S bond lengths are 2.69 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with four equivalent CdS6 octahedra, and edges with eight equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Mg2+ and four equivalent Cd2+ atoms to form SMg2Cd4 octahedra that share corners with six equivalent SMg2Cd4 octahedra and edges with twelve SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1222003
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cd-Mg-S; MgCdS2; crystal structure
- OSTI Identifier:
- 1699956
- DOI:
- https://doi.org/10.17188/1699956
Citation Formats
Materials Data on MgCdS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699956.
Materials Data on MgCdS2 by Materials Project. United States. doi:https://doi.org/10.17188/1699956
2020.
"Materials Data on MgCdS2 by Materials Project". United States. doi:https://doi.org/10.17188/1699956. https://www.osti.gov/servlets/purl/1699956. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1699956,
title = {Materials Data on MgCdS2 by Materials Project},
abstractNote = {CdMgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, and edges with eight equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–S bond lengths are 2.69 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with four equivalent CdS6 octahedra, and edges with eight equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Mg2+ and four equivalent Cd2+ atoms to form SMg2Cd4 octahedra that share corners with six equivalent SMg2Cd4 octahedra and edges with twelve SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1699956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}