DOE OSTI2020
NaMgLaTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There is five shorter (1.94 Å) and one longer (1.95 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, two equivalent La3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, and one Te6+ atom.