DOI: 10.17188/1685497
title: Materials Data on V3NiH48(SO10)4 by Materials Project

description: (V(H2O)6)2VH12(SO7)2NiH12(SO7)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of four V(H2O)6 clusters; two NiH12(SO7)2 ribbons oriented in the (0, 1, 0) direction; and two VH12(SO7)2 ribbons oriented in the (0, 1, 0) direction. In each V(H2O)6 cluster, V is bonded in an octahedral geometry to six O atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) V–O bond lengths. There are twelve 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 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 one O atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In each NiH12(SO7)2 ribbon, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.13 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 0.98 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 distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the fifth 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 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 is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two 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 single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In each VH12(SO7)2 ribbon, V is bonded in an octahedral geometry to six O atoms. There are four shorter (2.16 Å) and two longer (2.22 Å) V–O bond lengths. 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 0.98 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 distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the fifth 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 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 is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one S atom. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two 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 single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted water-like geometry to one V and two H atoms.