Materials Data on CsGdSiS4 by Materials Project

Abstract

CsGdSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.86 Å. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent GdS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.81–3.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one GdS7 pentagonal bipyramid and edges with three equivalent GdS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Gd3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Gd3+, and one Si4+ atom.