DOI: 10.17188/1708082
title: Materials Data on Ba6Nd3TiCu6(MoO12)2 by Materials Project

description: Ba6Nd3TiCu6(MoO12)2 crystallizes in the monoclinic C2/m 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 distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.85–3.11 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.51 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is two shorter (1.91 Å) and four longer (2.03 Å) Ti–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MoO6 octahedra, corners with two CuO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.92 Å) and two longer (2.02 Å) Mo–O bond length. There are three inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.50 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and one longer (2.53 Å) Cu–O bond lengths. In the third Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and one longer (2.53 Å) Cu–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Cu+1.83+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Cu+1.83+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Cu+1.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four Ba2+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four Ba2+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ti4+, and one Cu+1.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Mo6+, and one Cu+1.83+ atom.