DOI: 10.17188/1665496
title: Materials Data on K3NaAl12Si12(HO6)8 by Materials Project

description: K3NaAl12Si12(HO6)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with four AlO4 tetrahedra and corners with eight SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.75–2.86 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–3.00 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three KO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent KO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two KO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two KO6 octahedra, corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two KO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two KO6 octahedra, corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. 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 two AlO6 octahedra, corners with three KO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent KO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one K, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one H atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom.