Materials Data on CuAs2S4(O2F3)4 by Materials Project

Abstract

CuAs2S4(O2F3)4 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuAs2S4(O2F3)4 clusters. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.31 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.48 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to 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 single-bond geometry to 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 distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.