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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
VH12(S2O9)2(CF3)4H5O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluoroform molecules; one molecular hydrogen;dihydrate molecule; and one VH12(S2O9)2 ribbon oriented in the (1, 0, 0) direction. In the VH12(S2O9)2 ribbon, V5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. There are six 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 (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third 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 fourth 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 (1.69 Å) H–O bond length. 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 1.00 Å. There are two inequivalent S+3.50+ sites. In the first S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S+3.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one S+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms.
VH12(S2O9)2(CF3)4H5O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluoroform molecules; one molecular hydrogen;dihydrate molecule; and one VH12(S2O9)2 ribbon oriented in the (1, 0, 0) direction. In the VH12(S2O9)2 ribbon, V5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.04 Å) V–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.61 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 0.99 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 (1.67 Å) H–O bond length. In the fourth 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 (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. There are two inequivalent S+3.50+ sites. In the first S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms.