DOI: 10.17188/1284862
title: Materials Data on Ca10Al6Si13N30 by Materials Project

description: Ca10Al6Si13N30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.51–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.92 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.66 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.70 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.20–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.59 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.51–2.58 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.66 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.90 Å) Al–N bond length. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.91 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.91 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.93 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.91 Å. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.92 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and corners with four AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.80 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five AlN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and corners with four AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.85 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.89 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the eleventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.85 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and three Si4+ atoms. In the second N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid and corners with seven NCaAlSi2 trigonal pyramids. In the third N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NCaAlSi2 trigonal pyramids. In the fourth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form NCaAl2Si trigonal pyramids that share corners with three NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the fifth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids and corners with five NCaAl2Si trigonal pyramids. In the sixth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share corners with two equivalent NCaAlSi2 tetrahedra and corners with five NCaSi3 trigonal pyramids. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form NCaAl2Si trigonal pyramids that share corners with three NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the ninth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted NCaAl2Si trigonal pyramids that share corners with two equivalent NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the tenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid and corners with four NCaAlSi2 trigonal pyramids. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded to three Ca2+ and two Al3+ atoms to form distorted NCa3Al2 trigonal bipyramids that share corners with two equivalent NCa3Al2 trigonal bipyramids, corners with eight NCaAl2Si trigonal pyramids, and edges with two NCaAl2Si trigonal pyramids. In the fifteenth N3- site, N3- is bonded to three Ca2+, one Al3+, and one Si4+ atom to form distorted NCa3AlSi trigonal bipyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids, corners with eight NCaAl2Si trigonal pyramids, and edges with two NCaAlSi2 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the seventeenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3Al2 trigonal bipyramid. In the twentieth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCaAlSi2 tetrahedra and corners with six NCaAl2Si trigonal pyramids. In the twenty-first N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3AlSi trigonal bipyramid. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-third N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted NCaAl2Si trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3Al2 trigonal bipyramid. In the twenty-fourth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form corner-sharing NCaAlSi2 tetrahedra. In the twenty-fifth N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form NCaSi3 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid, corners with five NCaAlSi2 trigonal pyramids, and an edgeedge with one NCa3AlSi trigonal bipyramid. In the twenty-sixth N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms. In the twenty-eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the twenty-ninth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the thirtieth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms.