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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K(TeO3)2 by Materials Project

K(TeO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.94–3.16 Å. In the second K site, K is bonded in a 1-coordinate geometry to three O atoms. There are one shorter (2.54 Å) and two longer (2.91 Å) K–O bond lengths. There are five inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.83 Å) and four longer (2.05 Å) Te–O bond length. In the second Te site, Te is bonded to five O atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Te–O bond distances ranging from 1.96–2.28 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. All Te–O bond lengths are 1.95 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. In the fifth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Te atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two K and two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(TeO3)2 by Materials Project

KIn(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.03 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.86 Å. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one In3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two equivalent K1+, one In3+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OK2InTe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KY(TeO3)2 by Materials Project

KY(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.13 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two equivalent K1+, one Y3+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OK2YTe tetrahedra.

36 MATERIALS SCIENCE↗