DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsTmMnSe3 by Materials Project

Abstract

CsTmMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.94 Å. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.87 Å) and two longer (2.88 Å) Tm–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent TmSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.58 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Mn2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1213648
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; CsTmMnSe3; Cs-Mn-Se-Tm
OSTI Identifier:
1652824
DOI:
https://doi.org/10.17188/1652824

Citation Formats

The Materials Project. Materials Data on CsTmMnSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652824.
The Materials Project. Materials Data on CsTmMnSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1652824
The Materials Project. 2020. "Materials Data on CsTmMnSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1652824. https://www.osti.gov/servlets/purl/1652824. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652824,
title = {Materials Data on CsTmMnSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTmMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.94 Å. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.87 Å) and two longer (2.88 Å) Tm–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent TmSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.58 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Mn2+ atoms.},
doi = {10.17188/1652824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}