Materials Data on Ba6Nd2Y(MoO6)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740567· OSTI ID:1740567

Ba6Nd2Y(MoO6)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six 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 2.83–3.29 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NdO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six MoO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nd–O bond distances ranging from 2.30–2.37 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six MoO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Y–O bond distances ranging from 2.26–2.33 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent NdO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 2.00–2.03 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent NdO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.98–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate 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 distorted linear geometry to four Ba2+, one Y3+, and one Mo5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Mo5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1740567
• Report Number(s): mp-1228132
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Mo-Nd-O-Y
Ba6Nd2Y(MoO6)3
crystal structure