Materials Data on CdAs2S2(OF3)4 by Materials Project

Abstract

CdAs2S2(OF3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent O2- and four F1- atoms to form CdO2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. Both Cd–O bond lengths are 2.29 Å. All Cd–F bond lengths are 2.30 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CdO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.