DOI: 10.17188/1284835
title: Materials Data on Ba2La2MgTi3O12 by Materials Project

description: Ba2MgLa2Ti3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one MgO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.02 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.87 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are two shorter (2.04 Å) and four longer (2.11 Å) Mg–O bond lengths. 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 2.46–2.89 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 2.49–2.85 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.84 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 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 seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ti–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four La3+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Mg2+, three La3+, and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms.