U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg(ScS2)2 by Materials Project
Abstract
Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.40–2.51 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five S2- atoms to form distorted ScS5 trigonal bipyramids that share corners with four equivalent ScS6 octahedra, corners with two equivalent ScS5 trigonal bipyramids, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 8–79°. There are a spread of Sc–S bond distances ranging from 2.49–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share corners with four equivalent ScS5 trigonal bipyramids, edges with two equivalent ScS6 octahedra, and a faceface with one ScS5 trigonal bipyramid. There are a spread of Sc–S bond distances ranging from 2.47–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SMgSc3 trigonal pyramids. In the second S2- site, S2- is bonded in a T-shaped geometry tomore »
- Publication Date:
- Other Number(s):
- mp-1232149
- 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; Mg(ScS2)2; Mg-S-Sc; crystal structure
- OSTI Identifier:
- 1724047
- DOI:
- https://doi.org/10.17188/1724047
Citation Formats
Materials Data on Mg(ScS2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1724047.
Materials Data on Mg(ScS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724047
2019.
"Materials Data on Mg(ScS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724047. https://www.osti.gov/servlets/purl/1724047. Pub date:Tue Jan 15 23:00:00 EST 2019
@article{osti_1724047,
title = {Materials Data on Mg(ScS2)2 by Materials Project},
abstractNote = {Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.40–2.51 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five S2- atoms to form distorted ScS5 trigonal bipyramids that share corners with four equivalent ScS6 octahedra, corners with two equivalent ScS5 trigonal bipyramids, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 8–79°. There are a spread of Sc–S bond distances ranging from 2.49–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share corners with four equivalent ScS5 trigonal bipyramids, edges with two equivalent ScS6 octahedra, and a faceface with one ScS5 trigonal bipyramid. There are a spread of Sc–S bond distances ranging from 2.47–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SMgSc3 trigonal pyramids. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Sc3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sc3+ atoms.},
doi = {10.17188/1724047},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}