DOE OSTI2019
Ca3CoAl4O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.78 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with three AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.15–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.77 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.46 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with three AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.15–2.53 Å. In the seventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with three AlO4 tetrahedra, corners with two equivalent CoO4 trigonal pyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.16–2.55 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.85 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.47 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.47 Å. In the eleventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with three AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.15–2.54 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.83 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. In the second Co2+ site, Co2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with two equivalent CaO5 square pyramids and corners with four AlO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. In the fourth Co2+ site, Co2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. There are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.93 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO5 square pyramids and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO5 square pyramid and a cornercorner with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO5 square pyramid and a cornercorner with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO5 square pyramids, corners with three AlO4 tetrahedra, and corners with two equivalent CoO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the sixth Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.92 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO5 square pyramid and a cornercorner with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO5 square pyramids and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the ninth Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.93 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, a cornercorner with one CoO4 trigonal pyramid, and an edgeedge with one CaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one CaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one CaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO5 square pyramid, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO5 square pyramids and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one CaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixteenth Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.91 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Co2+, and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+, one Co2+, and one Al3+ atom to form corner-sharing OCa2AlCo tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Co2+, and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a tetrahedral geometry to two Ca2+, one Co2+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one Al3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Ca2+, one Co2+, and one Al3+ atom to form distorted corner-sharing OCa2AlCo tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one Al3+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Co2+, and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Co2+, and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one Al3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a tetrahedral geometry to two Ca2+, one Co2+, and one Al3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fortieth O2- site, O2- is bonded in a tetrahedral geometry to two Ca2+, one Co2+, and one Al3+ atom.