Materials Data on Cs4Zr3Se14 by Materials Project

Abstract

Cs4Zr3Se14 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 3.69–4.19 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Se+1.14- atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one ZrSe7 pentagonal bipyramid and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.58–2.90 Å. In the second Zr4+ site, Zr4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.71–2.85 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and two Se+1.14- atoms. There are one shorter (2.44 Å) and one longer (2.91 Å) Se–Se bond lengths. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one Se+1.14- atom. In the third Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Zr4+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, and one Se+1.14- atom. In the fifth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Zr4+ atoms. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr4+ atom. In the seventh Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms.