Materials Data on CsCeSiSe4 by Materials Project

Abstract

CsCeSiSe4 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.04 Å. Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent CeSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 3.03–3.18 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one CeSe7 pentagonal bipyramid and edges with three equivalent CeSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ce3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ce3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom.