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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
Co3B7O13I crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to four O2- and one I1- atom. There are a spread of Co–O bond distances ranging from 1.93–2.34 Å. The Co–I bond length is 2.75 Å. In the third Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.44 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.65 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.66 Å. In the fifth B3+ site, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- and one I1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) B–O bond length. The B–I bond length is 2.18 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.54 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Co2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. I1- is bonded in a 1-coordinate geometry to one Co2+ and one B3+ atom.
Co3B7O13I crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.43 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.28 Å. In the third Co2+ site, Co2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.39 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.37–1.63 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.58 Å. In the fifth B3+ site, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- and one I1- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) B–O bond length. The B–I bond length is 2.17 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. I1- is bonded in a distorted single-bond geometry to one B3+ atom.