Materials Data on Ba10Nd4Y(MoO6)5 by Materials Project

Abstract

Ba10Nd4Y(MoO6)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.80–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one YO6 octahedra, faces with three equivalent NdO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.32 Å. In the third 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 2.82–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one NdO6 octahedra, faces with three equivalent YO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.28 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 2.81–3.33 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 MoO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Nd–O bond distances ranging from 2.32–2.37 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Nd–O bond distances ranging from 2.29–2.39 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.27 Å) and two longer (2.29 Å) Y–O bond lengths. There are three inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent NdO6 octahedra, corners with three equivalent YO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.99–2.07 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six NdO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.97–2.05 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.96–2.04 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Mo5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Mo5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Mo5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom.