DOI: 10.17188/1263366
title: Materials Data on Ca12Al14O33 by Materials Project

description: Ca12Al14O33 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 to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.15–2.52 Å. In the second 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 2.33–2.64 Å. In the third 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 2.32–2.57 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 2.36–2.53 Å. In the fifth 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 2.32–2.55 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.15–2.51 Å. In the seventh 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 2.33–2.53 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 2.34–2.51 Å. In the ninth 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 2.37–2.50 Å. In the tenth 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 2.38–2.52 Å. In the eleventh 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 2.35–2.54 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 2.37–2.53 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with eight OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and an edgeedge with one OCa2Al2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners