Materials Data on CsSmGeSe4 by Materials Project
CsSmGeSe4 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 3.62–4.19 Å. Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with two equivalent SmSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.98–3.15 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and edges with three equivalent SmSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.37–2.39 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 Sm3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Ge4+ atom.