Materials Data on Zn3CrH80S8(NO7)8 by Materials Project

Abstract

CrH12(SO7)2(ZnH12(SO7)2)3(NH4)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, one CrH12(SO7)2 cluster, and three ZnH12(SO7)2 clusters. In the CrH12(SO7)2 cluster, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.10–2.27 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In each ZnH12(SO7)2 cluster, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.