DOI: 10.17188/1751301
title: Materials Data on CaLa4Ti3RuO15 by Materials Project

description: CaLa4Ti3RuO15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.76–2.79 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of La–O bond distances ranging from 2.50–2.93 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of La–O bond distances ranging from 2.50–2.94 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with nine LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.93 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with nine LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.90 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 corners with three equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.88 Å) and three longer (2.04 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Ti–O bond lengths are 1.95 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, one Ti4+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two La3+, one Ti4+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom.