DOE OSTI2020
Ca3YAl3B4O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.19–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.19–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.17–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two AlO6 octahedra, corners with three CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–O bond distances ranging from 2.44–2.64 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–O bond distances ranging from 2.18–2.51 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ca–O bond distances ranging from 2.17–2.47 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.64 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.70 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.15–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.52 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.58 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one YO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Al–O bond distances ranging from 1.82–2.17 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the eighth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Y3+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Y3+, two equivalent Al3+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.