U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnTl2As2S5 by Materials Project
Abstract
MnTl2As2S5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.02 Å) and two longer (3.29 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.50 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+, two equivalent Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent As3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-557979
- 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; MnTl2As2S5; As-Mn-S-Tl
- OSTI Identifier:
- 1270107
- DOI:
- https://doi.org/10.17188/1270107
Citation Formats
The Materials Project. Materials Data on MnTl2As2S5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270107.
The Materials Project. Materials Data on MnTl2As2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1270107
The Materials Project. 2020.
"Materials Data on MnTl2As2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1270107. https://www.osti.gov/servlets/purl/1270107. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270107,
title = {Materials Data on MnTl2As2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {MnTl2As2S5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.02 Å) and two longer (3.29 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.50 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+, two equivalent Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent As3+ atoms.},
doi = {10.17188/1270107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}