Materials Data on KSn2H36C12(Se2N)3 by Materials Project

Abstract

K(SnSe3)2(N(CH3)4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six tetramethylammonium molecules and one K(SnSe3)2 ribbon oriented in the (1, 1, 1) direction. In the K(SnSe3)2 ribbon, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.77 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.66 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one K1+ and two equivalent Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom.