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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3(SeO4)2 by Materials Project

K3(SeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one K3(SeO4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a distorted single-bond geometry to one O atom. The K–O bond length is 2.58 Å. In the second K site, K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent SeO4 tetrahedra. All K–O bond lengths are 2.64 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K and one Se atom. In the second O site, O is bonded in a linear geometry to one K and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(SeO4)2 by Materials Project

K3(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.81–3.35 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to four K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Se atom.

36 MATERIALS SCIENCE↗