DOI: 10.17188/1706796
title: Materials Data on Sr6La3Ti3Cu3O20 by Materials Project

description: Sr6La3Ti3Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.90 Å. In the third 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 CuO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.07 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.09 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.88 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.83 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 1.85–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–O bond distances ranging from 1.88–2.16 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Cu–O bond distances ranging from 1.96–2.11 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two TiO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with five OSr3LaCu2 octahedra, an edgeedge with one OSr2La2Cu2 octahedra, and faces with two equivalent OSr4TiCu octahedra. The corner-sharing octahedra tilt angles range from 4–66°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two equivalent La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Cu+2.33+ atom. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Cu+2.33+ atom to form distorted OSr2La2TiCu octahedra that share corners with two equivalent OSr4Cu2 octahedra, edges with two equivalent OSr2La2TiCu octahedra, and faces with two equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ti4+, and one Cu+2.33+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ti4+, and one Cu+2.33+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+, one Ti4+, and one Cu+2.33+ atom to form distorted OSr4TiCu octahedra that share corners with four OSr2La2Cu2 octahedra, edges with two equivalent OSr4TiCu octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Cu+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Cu+2.33+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent La3+, and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded to two Sr2+, two La3+, and two equivalent Cu+2.33+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with four OSr2La2Cu2 octahedra, edges with two OSr3LaCu2 octahedra, and faces with two equivalent OSr2La2TiCu octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Cu+2.33+ atoms to form distorted OSr3LaCu2 octahedra that share corners with five OSr3LaCu2 octahedra and an edgeedge with one OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°.