Materials Data on Sr3TiSi4O15 by Materials Project

Abstract

Sr3TiSi4O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the second Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.44–2.74 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.78 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. There are two 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 TiO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Ti, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Sr atoms. In the fifth O site, O is bonded in an L-shaped geometry to two Sr atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom.