Materials Data on Sr5Ti5O13 by Materials Project
Sr5Ti5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. There are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four TiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms.