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Title: Materials Data on Mn4VSe5 by Materials Project

Abstract

VMn4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent VSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–Se bond lengths are 2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three equivalent VSe6 octahedra, corners with three equivalent MnSe6 octahedra, edges with three equivalent VSe6 octahedra, and edges with nine MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.68 Å) and three longer (2.74 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.70 Å) and three longer (2.72 Å) Mn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent V2+ and three equivalent Mn2+ atomsmore » to form a mixture of corner and edge-sharing SeMn3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third Se2- site, Se2- is bonded to six equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.« less

Authors:
Publication Date:
Other Number(s):
mp-1221782
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; Mn4VSe5; Mn-Se-V
OSTI Identifier:
1738717
DOI:
https://doi.org/10.17188/1738717

Citation Formats

The Materials Project. Materials Data on Mn4VSe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738717.
The Materials Project. Materials Data on Mn4VSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1738717
The Materials Project. 2020. "Materials Data on Mn4VSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1738717. https://www.osti.gov/servlets/purl/1738717. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738717,
title = {Materials Data on Mn4VSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {VMn4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent VSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–Se bond lengths are 2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three equivalent VSe6 octahedra, corners with three equivalent MnSe6 octahedra, edges with three equivalent VSe6 octahedra, and edges with nine MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.68 Å) and three longer (2.74 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.70 Å) and three longer (2.72 Å) Mn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent V2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeMn3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third Se2- site, Se2- is bonded to six equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1738717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}