U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K10Mn4Sn4S17 by Materials Project
Abstract
K10Mn4Sn4S17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.59–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.74 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.06–3.52 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.12 Å) and three longer (3.41 Å) K–S bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224600
- 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; K10Mn4Sn4S17; K-Mn-S-Sn
- OSTI Identifier:
- 1680848
- DOI:
- https://doi.org/10.17188/1680848
Citation Formats
The Materials Project. Materials Data on K10Mn4Sn4S17 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680848.
The Materials Project. Materials Data on K10Mn4Sn4S17 by Materials Project. United States. doi:https://doi.org/10.17188/1680848
The Materials Project. 2020.
"Materials Data on K10Mn4Sn4S17 by Materials Project". United States. doi:https://doi.org/10.17188/1680848. https://www.osti.gov/servlets/purl/1680848. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680848,
title = {Materials Data on K10Mn4Sn4S17 by Materials Project},
author = {The Materials Project},
abstractNote = {K10Mn4Sn4S17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.59–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.74 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.06–3.52 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.12 Å) and three longer (3.41 Å) K–S bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three MnS4 tetrahedra and corners with three SnS4 tetrahedra. All Mn–S bond lengths are 2.40 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three MnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.45 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded to four Mn2+ atoms to form corner-sharing SMn4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the third S2- site, S2- is bonded to three equivalent K1+ and one Sn4+ atom to form corner-sharing SK3Sn tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to five K1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four K1+, one Mn2+, and one Sn4+ atom to form distorted SK4MnSn octahedra that share corners with five equivalent SK4MnSn octahedra, corners with two SMn4 tetrahedra, an edgeedge with one SK4MnSn octahedra, and a faceface with one SK4MnSn octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one Sn4+ atom.},
doi = {10.17188/1680848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}