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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on KB5O8 by Materials Project

KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KB5O8 sheets oriented in the (0, 1, 0) direction. K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra and corners with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.58–3.27 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one KO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) B–O bond length. 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 1.34–1.43 Å. In the fifth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB5O8 by Materials Project

KB5O8 crystallizes in the orthorhombic Pbca 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 2.86–3.14 Å. There are five 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 1.35–1.40 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 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 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 1.35–1.40 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 1.36–1.40 Å. There are eight 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 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 bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two B3+ atoms. 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 bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB5O8 by Materials Project

KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.09 Å. There are five 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 1.34–1.53 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 1.30–1.49 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.51 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 1.32–1.49 Å. In the fifth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. Both B–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB5O8 by Materials Project

KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight KBO2 clusters and two B2O3 sheets oriented in the (0, 0, 1) direction. In each KBO2 cluster, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.64 Å. B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom. In each B2O3 sheet, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.34 Å) and one longer (1.52 Å) B–O bond length. 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 1.29–1.49 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.49 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 1.32–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB5O8 by Materials Project

KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.40 Å. There are five 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 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. 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 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. 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 1.35–1.40 Å. There are eight 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 bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent 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 bent 120 degrees geometry to one K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on KB5O8 by Materials Project

KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.84 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) B–O bond length. 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 1.36–1.38 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 1.35–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗