Materials Data on CaAs3F15 by Materials Project

CaAs3F15 crystallizes in the orthorhombic P2_12_12_1 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 2.37–2.47 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the second As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the third As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.74 Å) and two longer (1.80 Å) As–F bond length. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom.