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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
V12CoO32(N(CH3)4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two tetramethylammonium molecules and one V12CoO32 framework. In the V12CoO32 framework, there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.86 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–2.04 Å. In the third V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with two VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.64–2.05 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.87 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.61–1.99 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.74–2.30 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom.
V4CoC4H4(NO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CoN2O4 octahedra, corners with three equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. Co2+ is bonded to two N3- and four equivalent O2- atoms to form CoN2O4 octahedra that share corners with four equivalent VO5 trigonal bipyramids. There are one shorter (2.14 Å) and one longer (2.15 Å) Co–N bond lengths. All Co–O bond lengths are 2.07 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.08 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom.