Materials Data on Ga2CoO4 by Materials Project

Abstract

CoGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight 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 CoO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.13 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Co–O bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Co–O bond distances ranging from 1.98–2.01 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. In the eighth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Co–O bond distances ranging from 1.98–2.00 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ga–O bond distances ranging from 1.91–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three CoO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CoO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.07 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three CoO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ga–O bond distances ranging from 1.89–1.97 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CoO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.91 Å) and one longer (1.97 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the tenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the thirteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form distorted OGa3Co trigonal pyramids that share corners with three OGa4 trigonal pyramids and edges with three OGa3Co trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form distorted corner-sharing OGa3Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two equivalent Ga3+ atoms. In the nineteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form distorted OGa3Co trigonal pyramids that share corners with three OGa4 trigonal pyramids and edges with three OGa3Co trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two equivalent Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms.