Materials Data on Ca2AsH4F13 by Materials Project

Abstract

Ca2AsH4F13 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.68 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.13 Å) and one longer (1.19 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom.