U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg(Mo3Se4)2 by Materials Project
Abstract
Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with fourteen MoSe5 square pyramids and edges with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–2.87 Å. There are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. Theremore »
- Publication Date:
- Other Number(s):
- mp-675833
- 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(Mo3Se4)2; Mg-Mo-Se; crystal structure
- OSTI Identifier:
- 1282862
- DOI:
- https://doi.org/10.17188/1282862
Citation Formats
Materials Data on Mg(Mo3Se4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282862.
Materials Data on Mg(Mo3Se4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282862
2020.
"Materials Data on Mg(Mo3Se4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282862. https://www.osti.gov/servlets/purl/1282862. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1282862,
title = {Materials Data on Mg(Mo3Se4)2 by Materials Project},
abstractNote = {Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with fourteen MoSe5 square pyramids and edges with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–2.87 Å. There are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent MgSe5 trigonal bipyramids, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one MgSe5 trigonal bipyramid, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.},
doi = {10.17188/1282862},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}