Materials Data on Cs3Na2SnP3 by Materials Project

Abstract

Cs3Na2SnP3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.67–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–4.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, edges with two NaP4 tetrahedra, and edges with two equivalent SnP4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.99 Å) Na–P bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.93 Å) and two longer (3.07 Å) Na–P bond lengths. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share corners with four NaP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.65 Å) Sn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to five Cs1+, three Na1+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 9-coordinate geometry to five Cs1+, two equivalent Na1+, and two equivalent Sn4+ atoms.