DOI: 10.17188/1710525
title: Materials Data on Ba4Nd(RuO4)3 by Materials Project

description: Ba4NdRu3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.04 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with four BaO12 cuboctahedra, faces with three equivalent NdO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ba–O bond distances ranging from 2.85–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.39 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one BaO12 cuboctahedra, a faceface with one NdO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.89–3.29 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nd–O bond distances ranging from 2.29–2.31 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Nd–O bond lengths are 2.30 Å. There are five inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with two RuO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NdO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ru–O bond distances ranging from 1.93–2.07 Å. In the third Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Nd3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.