Materials Data on Cs4Hf3Se14 by Materials Project

Abstract

Cs4Hf3Se14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.21 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Se+1.14- atoms to form distorted HfSe7 pentagonal bipyramids that share an edgeedge with one HfSe7 pentagonal bipyramid and a faceface with one HfSe8 hexagonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.57–2.86 Å. In the second Hf4+ site, Hf4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing HfSe8 hexagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.71–2.82 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Hf4+ atoms. In the third Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.86 Å. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Hf4+ atoms. In the fifth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and two Se+1.14- atoms. In the seventh Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom.