Materials Data on Cs3LiI4 by Materials Project

Abstract

Cs3LiI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six I1- atoms to form distorted CsI6 pentagonal pyramids that share corners with four equivalent CsI6 octahedra, corners with four equivalent LiI4 tetrahedra, edges with two equivalent CsI6 octahedra, and faces with two equivalent CsI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–I bond distances ranging from 3.88–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent I1- atoms. There are four shorter (3.83 Å) and two longer (3.98 Å) Cs–I bond lengths. In the third Cs1+ site, Cs1+ is bonded to six I1- atoms to form CsI6 octahedra that share corners with four equivalent CsI6 octahedra, corners with four equivalent CsI6 pentagonal pyramids, corners with four equivalent LiI4 tetrahedra, edges with two equivalent CsI6 octahedra, edges with two equivalent CsI6 pentagonal pyramids, and faces with two equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cs–I bond distances ranging from 3.85–4.00 Å. Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with four equivalent CsI6 octahedra, corners with four equivalent CsI6 pentagonal pyramids, and corners with two equivalent LiI4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are two shorter (2.87 Å) and two longer (2.89 Å) Li–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cs1+ atoms to form distorted ICs6 pentagonal pyramids that share corners with four equivalent ICs5Li octahedra, corners with four equivalent ICs6 pentagonal pyramids, edges with two equivalent ICs5Li octahedra, edges with two equivalent ICs6 pentagonal pyramids, and faces with two equivalent ICs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the second I1- site, I1- is bonded to five Cs1+ and one Li1+ atom to form distorted ICs5Li octahedra that share corners with eight equivalent ICs5Li octahedra, corners with two equivalent ICs6 pentagonal pyramids, edges with four equivalent ICs5Li octahedra, an edgeedge with one ICs6 pentagonal pyramid, and faces with two equivalent ICs5Li octahedra. The corner-sharing octahedra tilt angles range from 43–52°. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Li1+ atoms.