Materials Data on NaSn2Cl5 by Materials Project

Abstract

NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent SnCl5 square pyramids and edges with two equivalent NaCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.85–2.90 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five Cl1- atoms to form SnCl5 square pyramids that share corners with four equivalent NaCl6 octahedra and an edgeedge with one SnCl5 square pyramid. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Sn–Cl bond distances ranging from 2.57–3.06 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.60 Å) and two longer (2.62 Å) Sn–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom.