Materials Data on K3Al2Si4O13 by Materials Project

Abstract

K3Al2Si4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.22 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.04 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.83–3.06 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 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 a cornercorner with one AlO4 tetrahedra and corners with two SiO4 tetrahedra. 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 AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 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 corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two K, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms.