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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
V(H2O)6VH12(SO7)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four V(H2O)6 clusters and four VH12(SO7)2 ribbons oriented in the (0, 1, 0) direction. In each V(H2O)6 cluster, V2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.16 Å) and two longer (2.18 Å) V–O bond lengths. There are six inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In each VH12(SO7)2 ribbon, V2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.15–2.21 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms.
VH10SO10H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one VH10SO10 sheet oriented in the (0, 0, 1) direction. In the VH10SO10 sheet, V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.18 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth 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 tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
VH10SO10 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two VH10SO10 ribbons oriented in the (0, 1, 0) direction. V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.25 Å. There are five inequivalent H1+ sites. In the first 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 second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V4+ and two H1+ atoms.
VH6SO8 is Tetraauricupride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two VH6SO8 clusters. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second 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 third 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 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one V4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.