Materials Data on NiAs3H3OF18 by Materials Project

Abstract

NiAs3F18H3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen hydrate molecules and one NiAs3F18 framework. In the NiAs3F18 framework, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ni–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. There are eleven 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 bent 150 degrees geometry to one Ni2+ and 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 bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.