Materials Data on Ca2As4Xe5F34 by Materials Project

Abstract

Xe5Ca2As4F34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.84 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.82 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a linear geometry to one Ca and one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Ca and one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom.