Materials Data on Na2Ca17Al12O36 by Materials Project

Abstract

Na2Ca17Al12O36 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.53 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, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.62 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 2.25–2.63 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 2.35–2.59 Å. In the eleventh 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 2.24–2.63 Å. In the twelfth 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 2.34–2.58 Å. In the thirteenth 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 2.30–2.51 Å. In the fourteenth 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 2.35–2.95 Å. In the fifteenth 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 2.37–2.93 Å. In the sixteenth 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 2.35–2.92 Å. In the seventeenth 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 2.40–2.92 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. 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 a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. 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 a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In th