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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Zn(SeO5)2 by Materials Project

K2Zn(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.94 Å) and four longer (2.11 Å) Zn–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one Se atom. In the fourth O site, O is bonded to two equivalent K, one Zn, and one Se atom to form a mixture of distorted edge and corner-sharing OK2ZnSe tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn3(SeO3)4 by Materials Project

K2Zn3(SeO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.46 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Zn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗