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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Al2B2O7 by Materials Project

K2Al2B2O7 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.29 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AlB8O15 by Materials Project

K3AlB8O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.60–2.88 Å. In the second 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 2.67–3.20 Å. In the third 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 2.71–2.80 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are eight inequivalent B3+ sites. In the first 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 1.36–1.41 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 1.36–1.41 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 1.37–1.40 Å. In the fourth 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 1.35–1.41 Å. In the fifth 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 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 2-coordinate geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗