DOI: 10.17188/1712192
title: Materials Data on Sr3Ta4TiO15 by Materials Project

description: Sr3TiTa4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. In the second 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 2.66–3.15 Å. In the third 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 2.55–3.32 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–45°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TaO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Sr2+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two Ta5+ atoms.