Materials Data on Al4(CoO4)3 by Materials Project
Al4(CoO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Co–O bond distances ranging from 1.81–1.86 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. In the fourth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Co–O bond distances ranging from 1.68–1.88 Å. In the fifth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the sixth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co4+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co4+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Co4+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to one Co4+ and three Al3+ atoms to form distorted corner-sharing OAl3Co tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Co4+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Co4+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded to two Co4+ and two Al3+ atoms to form distorted corner-sharing OAl2Co2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Al3+ atom.