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.