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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
V5Ni(H3O5)4NH4(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules, four water molecules, and one V5Ni(H3O5)4 cluster. In the V5Ni(H3O5)4 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.37 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.42 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.11 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. There are twelve 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 0.98 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.
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