Materials Data on MnBiSe2I by Materials Project
Abstract
MnBiSe2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 two equivalent MnSe2I4 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.68 Å) and four longer (2.80 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent Se2- and four equivalent I1- atoms to form MnSe2I4 octahedra that share corners with two equivalent MnSe6 octahedra and edges with two equivalent MnSe2I4 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Mn–Se bond lengths are 2.75 Å. All Mn–I bond lengths are 2.86 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. I1-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-569109
- 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; MnBiSe2I; Bi-I-Mn-Se
- OSTI Identifier:
- 1272770
- DOI:
- https://doi.org/10.17188/1272770
Citation Formats
The Materials Project. Materials Data on MnBiSe2I by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272770.
The Materials Project. Materials Data on MnBiSe2I by Materials Project. United States. doi:https://doi.org/10.17188/1272770
The Materials Project. 2020.
"Materials Data on MnBiSe2I by Materials Project". United States. doi:https://doi.org/10.17188/1272770. https://www.osti.gov/servlets/purl/1272770. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272770,
title = {Materials Data on MnBiSe2I by Materials Project},
author = {The Materials Project},
abstractNote = {MnBiSe2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 two equivalent MnSe2I4 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.68 Å) and four longer (2.80 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent Se2- and four equivalent I1- atoms to form MnSe2I4 octahedra that share corners with two equivalent MnSe6 octahedra and edges with two equivalent MnSe2I4 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Mn–Se bond lengths are 2.75 Å. All Mn–I bond lengths are 2.86 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.},
doi = {10.17188/1272770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}