Materials Data on CsSb3F16 by Materials Project

Abstract

CsSb3F16 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.71 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with eight SbF6 octahedra and edges with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Cs–F bond distances ranging from 3.10–3.57 Å. There are six inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one CsF12 cuboctahedra, a cornercorner with one SbF6 octahedra, and an edgeedge with one CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.89–2.13 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent CsF12 cuboctahedra and a cornercorner with one SbF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sb–F bond distances ranging from 1.89–2.13 Å. In the third Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent CsF12 cuboctahedra and a cornercorner with one SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.13 Å. In the fourth Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–F bond distances ranging from 1.88–2.03 Å. In the fifth Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one CsF12 cuboctahedra, a cornercorner with one SbF6 octahedra, and an edgeedge with one CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.89–2.15 Å. In the sixth Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with two SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom.