U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgMo3S4 by Materials Project
Abstract
MgMo3S4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form distorted MgS4 tetrahedra that share corners with twelve MoS5 square pyramids, an edgeedge with one MoS5 square pyramid, and an edgeedge with one MgS4 tetrahedra. There are a spread of Mg–S bond distances ranging from 2.42–2.51 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four equivalent MgS4 tetrahedra, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.62 Å. In the second Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent MgS4 tetrahedra, edges with five MoS5 square pyramids, and an edgeedge with one MgS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.43–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with five equivalent MgS4more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-677217
- 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; MgMo3S4; Mg-Mo-S
- OSTI Identifier:
- 1283291
- DOI:
- https://doi.org/10.17188/1283291
Citation Formats
The Materials Project. Materials Data on MgMo3S4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283291.
The Materials Project. Materials Data on MgMo3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1283291
The Materials Project. 2020.
"Materials Data on MgMo3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1283291. https://www.osti.gov/servlets/purl/1283291. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1283291,
title = {Materials Data on MgMo3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgMo3S4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form distorted MgS4 tetrahedra that share corners with twelve MoS5 square pyramids, an edgeedge with one MoS5 square pyramid, and an edgeedge with one MgS4 tetrahedra. There are a spread of Mg–S bond distances ranging from 2.42–2.51 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four equivalent MgS4 tetrahedra, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.62 Å. In the second Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent MgS4 tetrahedra, edges with five MoS5 square pyramids, and an edgeedge with one MgS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.43–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with five equivalent MgS4 tetrahedra, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Mo2+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mg2+ and four Mo2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo2+ atoms.},
doi = {10.17188/1283291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}