DOI: 10.17188/1284323
title: Materials Data on Ca16MgAl14Si9O56 by Materials Project

description: Ca16MgAl14Si9O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.50 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.84 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.74 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.89 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.94 Å. In the eighth Ca site, Ca is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. In the tenth Ca site, Ca is bonded to four O atoms to form distorted CaO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.44 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.98 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.11 Å. In the thirteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.80 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the fifteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.80 Å. In the sixteenth Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.62 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.38 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the eleventh Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.40 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one O atom. The O–O bond length is 1.54 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mg, and one Si atom. In the seventh O site, O is bonded to two Ca and two Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded to three Ca and one Al atom to form a mixture of distorted edge and corner-sharing OCa3Al tetrahedra. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the fifteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 trigonal pyramids. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded to three Ca and one Al atom to form distorted OCa3Al trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra and an edgeedge with one OCa2Al2 trigonal pyramid. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Ca, one Mg, one Al, and one O atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, two Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and two Si atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, on