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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3TeO6 by Materials Project

Mg3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent MgO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with four equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Mg–O bond distances ranging from 2.05–2.30 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 pentagonal pyramids and edges with six equivalent MgO6 pentagonal pyramids. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 pentagonal pyramids and edges with six equivalent MgO6 pentagonal pyramids. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mg2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMg3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe2O5 by Materials Project

MgTe2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Te3O8 by Materials Project

Mg2Te3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.05–2.30 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗