DOI: 10.17188/1319348
title: Materials Data on Al5(CoO4)3 by Materials Project

description: Al5(CoO4)3 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.04 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Co–O bond distances ranging from 1.81–2.00 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. There are ten 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 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 four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.94 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the sixth 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 1.90–1.94 Å. In the seventh 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the ninth 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. In the tenth 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form distorted OAl3Co tetrahedra that share corners with three OAl2Co2 trigonal pyramids, an edgeedge with one OAl3Co tetrahedra, and edges with two OAl3Co trigonal pyramids. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded to two Co3+ and two Al3+ atoms to form distorted OAl2Co2 trigonal pyramids that share a cornercorner with one OAl3Co tetrahedra, corners with three OAl3Co trigonal pyramids, and edges with three OAl2Co2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Co3+ and two Al3+ atoms to form distorted OAl2Co2 trigonal pyramids that share a cornercorner with one OAl3Co tetrahedra, corners with four OAl3Co trigonal pyramids, and edges with three OAl2Co2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form distorted OAl3Co trigonal pyramids that share corners with two equivalent OAl3Co trigonal pyramids and edges with three OAl2Co2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Co3+ and two Al3+ atoms to form distorted OAl2Co2 trigonal pyramids that share a cornercorner with one OAl3Co tetrahedra, corners with three OAl3Co trigonal pyramids, and edges with three OAl2Co2 trigonal pyramids.