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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
CoN3S3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoN3S3O2 clusters. Co3+ is bonded in a distorted tetrahedral geometry to two N+2.33+ and two S2- atoms. Both Co–N bond lengths are 1.64 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Co–S bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Co3+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Co3+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Co3+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Co3+ and one N+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.
CoN4NO2SO3SO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four azanide;cobalt molecules; four nitrous acid molecules; four sulfur trioxide molecules; and two SO4 ribbons oriented in the (1, 0, 0) direction. In each SO4 ribbon, S2- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.44 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- and two equivalent O2- atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- and one O2- atom. The O–O bond length is 2.84 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
Co2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Co2(SO4)3 framework. In the Co2(SO4)3 framework, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Co–O bond lengths are 2.04 Å. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Co2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S+3.33+ atom.
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