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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2NdMoO6 by Materials Project

Ba2NdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.35 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Nd–O bond distances ranging from 2.07–2.33 Å. 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 15–18°. There are a spread of Mo–O bond distances ranging from 1.99–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNd2(MoO4)4 by Materials Project

BaNd2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.55 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NdMoO6 by Materials Project

Ba2NdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Nd–O bond distances ranging from 2.07–2.34 Å. 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 16–18°. There are a spread of Mo–O bond distances ranging from 2.04–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent 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.

36 MATERIALS SCIENCE↗