Materials Data on ZnH8(O2F)2 by Materials Project

Abstract

ZnH8(O2F)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to four O2- and two F1- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Zn–F bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.71 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Zn2+ and three H1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zn2+ and one H1+ atom.