U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Sn5Cl3F10 by Materials Project
Abstract
K3Sn5Cl3F10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K3Sn5Cl3F10 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.71 Å) and two longer (2.94 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to three Cl1- and six F1- atoms. There are one shorter (3.30 Å) and two longer (3.46 Å) K–Cl bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.94 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sn–Cl bond lengths are 2.89 Å. There are one shorter (2.10 Å) and two longer (2.26 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent Cl1- and four F1- atoms. Both Sn–Cl bond lengths are 3.18 Å. There are a spread of Sn–F bond distances ranging from 2.07–2.41 Å. In the third Sn2+ site, Sn2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557665
- 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; K3Sn5Cl3F10; Cl-F-K-Sn
- OSTI Identifier:
- 1269947
- DOI:
- https://doi.org/10.17188/1269947
Citation Formats
The Materials Project. Materials Data on K3Sn5Cl3F10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269947.
The Materials Project. Materials Data on K3Sn5Cl3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1269947
The Materials Project. 2020.
"Materials Data on K3Sn5Cl3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1269947. https://www.osti.gov/servlets/purl/1269947. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269947,
title = {Materials Data on K3Sn5Cl3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Sn5Cl3F10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K3Sn5Cl3F10 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.71 Å) and two longer (2.94 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to three Cl1- and six F1- atoms. There are one shorter (3.30 Å) and two longer (3.46 Å) K–Cl bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.94 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sn–Cl bond lengths are 2.89 Å. There are one shorter (2.10 Å) and two longer (2.26 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent Cl1- and four F1- atoms. Both Sn–Cl bond lengths are 3.18 Å. There are a spread of Sn–F bond distances ranging from 2.07–2.41 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent K1+, four equivalent Sn2+, and two equivalent F1- atoms. Both Cl–F bond lengths are 3.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sn2+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra.},
doi = {10.17188/1269947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}