DOI: 10.17188/1720723
title: Materials Data on CaAl2Si4(ClO4)3 by Materials Project

description: (CaAl2Si4O12)2(Cl2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two chlorane molecules and one CaAl2Si4O12 framework. In the CaAl2Si4O12 framework, there are two inequivalent Ca sites. In the first 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 2.20–2.62 Å. In the second 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 2.32–2.97 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 a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second 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 1.74–1.76 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 three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. 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 three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms. In the tenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms.