DOI: 10.17188/1282743
title: Materials Data on K2Sn5Cl12 by Materials Project

description: K2Sn5Cl12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with two equivalent SnCl4 trigonal pyramids. There are a spread of K–Cl bond distances ranging from 3.04–3.40 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.67 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.72 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.64 Å. There are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form SnCl4 trigonal pyramids that share corners with two equivalent KCl6 pentagonal pyramids. There are a spread of Sn–Cl bond distances ranging from 2.47–2.89 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.48–2.98 Å. In the third Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form corner-sharing SnCl4 trigonal pyramids. There are a spread of Sn–Cl bond distances ranging from 2.56–2.88 Å. In the fourth Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form corner-sharing SnCl4 trigonal pyramids. There are two shorter (2.54 Å) and two longer (2.95 Å) Sn–Cl bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.50–3.20 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.47–3.14 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.50–2.80 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one K1+ and two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to two K1+ and two equivalent Sn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Sn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one K1+ and one Sn2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Sn2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Sn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Sn2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one K1+ and one Sn2+ atom.