DOI: 10.17188/1748103
title: Materials Data on Sr2CaTi3O9 by Materials Project

description: Sr2CaTi3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.06 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.92 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms.