DOI: 10.17188/1284800
title: Materials Data on Ba9La3Mg5Nb7O36 by Materials Project

description: Ba9Mg5La3Nb7O36 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three MgO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.99 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 two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three MgO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.91 Å. In the sixth 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, faces with two equivalent MgO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.96 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra, faces with three LaO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–3.03 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.95 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 2.02–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent MgO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MgO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–O bond distances ranging from 1.93–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra, faces with three LaO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Mg2+, two equivalent La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms.