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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3TeO6 by Materials Project

Sr3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are three shorter (2.40 Å) and three longer (2.49 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.56 Å) and three longer (2.73 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.81 Å) Sr–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3TeO6 by Materials Project

Sr3TeO6 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Sr–O bond distances ranging from 2.43–2.50 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.13 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Te6+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3TeO6 by Materials Project

Sr3TeO6 is Ilmenite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.76 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OSr3Te trigonal pyramids.

36 MATERIALS SCIENCE↗