Materials Data on Ca2La3Si3O13 by Materials Project
Ca2La3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.40–2.76 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one La, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the third O site, O is bonded to two equivalent Ca, one La, and one Si atom to form distorted edge-sharing OCa2LaSi tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent La, and one Si atom.