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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Te(WO4)3 by Materials Project

K2TeW3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.00 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of W–O bond distances ranging from 1.80–2.13 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of W–O bond distances ranging from 1.80–2.13 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of W–O bond distances ranging from 1.78–2.14 Å. Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.93 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one W6+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one W6+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W6+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Te(WO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Te2W3O5 by Materials Project

K2W3Te2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.17 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. There are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.21 Å. In the third W4+ site, W4+ is bonded in a distorted single-bond geometry to one O2- atom. The W–O bond length is 2.19 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two Te2- atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two K1+, one W4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Te2- atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one W4+, and one Te2- atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two W4+, and one Te2- atom.

36 MATERIALS SCIENCE↗