Materials Data on Ti2Ag2P2S11 by Materials Project

Abstract

Ti2Ag2P2S11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ti2Ag2P2S11 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to seven S2- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one TiS7 pentagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.32–2.65 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.87 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom.