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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiCo3(BO4)2 by Materials Project

TiCo3(BO4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Co–O bond distances ranging from 2.02–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CoO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two Co2+ atoms to form distorted OTi2Co2 trigonal pyramids that share corners with two equivalent OTi2Co2 trigonal pyramids and edges with two equivalent OTiCo3 tetrahedra. In the second O2- site, O2- is bonded to one Ti4+ and three Co2+ atoms to form distorted OTiCo3 tetrahedra that share corners with two equivalent OTiCo3 tetrahedra and edges with two equivalent OTi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, one Co2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two equivalent Co2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCo3 by Materials Project

Co3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Co atoms to form TiCo12 cuboctahedra that share corners with twelve equivalent TiCo12 cuboctahedra, edges with twenty-four equivalent CoTi4Co8 cuboctahedra, faces with six equivalent TiCo12 cuboctahedra, and faces with twelve equivalent CoTi4Co8 cuboctahedra. All Ti–Co bond lengths are 2.55 Å. Co is bonded to four equivalent Ti and eight equivalent Co atoms to form CoTi4Co8 cuboctahedra that share corners with twelve equivalent CoTi4Co8 cuboctahedra, edges with eight equivalent TiCo12 cuboctahedra, edges with sixteen equivalent CoTi4Co8 cuboctahedra, faces with four equivalent TiCo12 cuboctahedra, and faces with fourteen equivalent CoTi4Co8 cuboctahedra. All Co–Co bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCo3 by Materials Project

Co3Ti is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve Co atoms to form TiCo12 cuboctahedra that share corners with six equivalent TiCo12 cuboctahedra, corners with twelve CoTi4Co8 cuboctahedra, edges with eighteen CoTi4Co8 cuboctahedra, faces with eight equivalent TiCo12 cuboctahedra, and faces with twelve CoTi4Co8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.57 Å) Ti–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ti and eight Co atoms to form distorted CoTi4Co8 cuboctahedra that share corners with four equivalent TiCo12 cuboctahedra, corners with fourteen CoTi4Co8 cuboctahedra, edges with six equivalent TiCo12 cuboctahedra, edges with twelve CoTi4Co8 cuboctahedra, faces with four equivalent TiCo12 cuboctahedra, and faces with sixteen CoTi4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.50–2.63 Å. In the second Co site, Co is bonded to four equivalent Ti and eight Co atoms to form distorted CoTi4Co8 cuboctahedra that share corners with four equivalent TiCo12 cuboctahedra, corners with fourteen CoTi4Co8 cuboctahedra, edges with six equivalent TiCo12 cuboctahedra, edges with twelve CoTi4Co8 cuboctahedra, faces with four equivalent TiCo12 cuboctahedra, and faces with sixteen CoTi4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.50–2.63 Å. In the third Co site, Co is bonded to four equivalent Ti and eight Co atoms to form distorted CoTi4Co8 cuboctahedra that share corners with four equivalent TiCo12 cuboctahedra, corners with fourteen CoTi4Co8 cuboctahedra, edges with six equivalent TiCo12 cuboctahedra, edges with twelve CoTi4Co8 cuboctahedra, faces with four equivalent TiCo12 cuboctahedra, and faces with sixteen CoTi4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCo3(PO4)4 by Materials Project

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

36 MATERIALS SCIENCE↗