Materials Data on K3Sn5Cl3F10 by Materials Project

Dataset · Sat May 02 04:00:00 UTC 2020

DOI:https://doi.org/10.17188/1269947· OSTI ID:1269947

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1269947
• Report Number(s): mp-557665
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-F-K-Sn
K3Sn5Cl3F10
crystal structure