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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiB12H11O3 by Materials Project

(BH)6B6BiH5OO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, four hydrogen peroxide molecules, and four B6BiH5O clusters. In each B6BiH5O cluster, there are four inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a distorted hexagonal planar geometry to five B+0.50- and one Bi1+ atom. There is three shorter (1.71 Å) and two longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.52 Å. In the second B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.20 Å. In the third B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. Bi1+ is bonded in a distorted single-bond geometry to one B+0.50- and one O2- atom. The Bi–O bond length is 1.91 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. O2- is bonded in a single-bond geometry to one Bi1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2B3HO8 by Materials Project

B3Bi2HO8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 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 1.37–1.39 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.93 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. 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 BiB4(HO3)3 by Materials Project

B4Bi(HO3)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one B4Bi(HO3)3 sheet oriented in the (0, 0, 1) direction. 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 tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the third 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 fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.49 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 1.37–1.40 Å. In the sixth 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 seventh 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 eighth 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. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.69 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one H1+ atom.

36 MATERIALS SCIENCE↗