U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnBi4S7 by Materials Project
Abstract
MnBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.46 Å) and four longer (2.72 Å) Mn–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1095372
- 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; MnBi4S7; Bi-Mn-S
- OSTI Identifier:
- 1651895
- DOI:
- https://doi.org/10.17188/1651895
Citation Formats
The Materials Project. Materials Data on MnBi4S7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1651895.
The Materials Project. Materials Data on MnBi4S7 by Materials Project. United States. doi:https://doi.org/10.17188/1651895
The Materials Project. 2020.
"Materials Data on MnBi4S7 by Materials Project". United States. doi:https://doi.org/10.17188/1651895. https://www.osti.gov/servlets/purl/1651895. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1651895,
title = {Materials Data on MnBi4S7 by Materials Project},
author = {The Materials Project},
abstractNote = {MnBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.46 Å) and four longer (2.72 Å) Mn–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SMn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Bi3+ atoms.},
doi = {10.17188/1651895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}