Materials Data on CaSb2H2F14 by Materials Project

Abstract

CaSb2H2F14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.31–2.48 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.89 Å) and four longer (1.94 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.57 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.54 Å) H–F bond length. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one H1+ 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 single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Sb5+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Sb5+ atom.