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Title: Materials Data on Co(Mo3Se4)4 by Materials Project

Abstract

Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.64 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances rangingmore » from 2.56–2.66 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form distorted MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Co–Se bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Co2+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675208
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; Co(Mo3Se4)4; Co-Mo-Se
OSTI Identifier:
1282622
DOI:
https://doi.org/10.17188/1282622

Citation Formats

The Materials Project. Materials Data on Co(Mo3Se4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282622.
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The Materials Project. Materials Data on Co(Mo3Se4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1282622
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The Materials Project. 2020. "Materials Data on Co(Mo3Se4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1282622. https://www.osti.gov/servlets/purl/1282622. Pub date:Fri May 01 00:00:00 EDT 2020
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@article{osti_1282622,
title = {Materials Data on Co(Mo3Se4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.64 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form distorted MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Co–Se bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Co2+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.},
doi = {10.17188/1282622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1282622
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