Materials Data on Cd2Sb5O2F31 by Materials Project

Abstract

Cd2Sb5F31O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Cd2Sb5F31 sheet oriented in the (0, 0, 1) direction. In the Cd2Sb5F31 sheet, Cd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.58 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two equivalent Cd atoms. In the seventh F site, F is bonded in a distorted linear geometry to one Cd and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cd and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom.