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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2B2Se3O10 by Materials Project

K2B2Se3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 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 1.67–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.79 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one B3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB3SeO7 by Materials Project

KB3SeO7 crystallizes in the monoclinic P2_1/c 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 2.72–3.09 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗