Materials Data on BaNaNd(GeO3)3 by Materials Project

Abstract

NaBaNd(GeO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.84 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.14 Å. Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.43 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Ge–O bond distances ranging from 1.73–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is two shorter (1.74 Å) and two longer (1.82 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Nd3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Nd3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Ge4+ atom.