Materials Data on SrCa3Al8(SiO5)8 by Materials Project

Abstract

SrCa3Al8(SiO5)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. There are three 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 2.40–2.59 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four AlO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ca–O bond distances ranging from 2.40–2.59 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 2.40–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a water-like geometry to two Al atoms. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. 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 in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Sr atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twentieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Si atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms.