DOI: 10.17188/1677300
title: Materials Data on Ca6Si3O13 by Materials Project

description: Ca6Si3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.30–2.60 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three CaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–78°. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–78°. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.92 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. 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 six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ca and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixth O site, O is bonded to four Ca atoms to form a mixture of corner and edge-sharing OCa4 trigonal pyramids. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 5-coordinate geometry to five Ca atoms. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the thirteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids.