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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2B2O7 by Materials Project

B2Bi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.04–2.24 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2B2O7 by Materials Project

B2Bi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2B2O7 by Materials Project

B2Bi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 1.45–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.57 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2B2O7 by Materials Project

(BiBO3)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one BiBO3 framework. In the BiBO3 framework, there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 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 1.37–1.40 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.82 Å. In the second Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and one Bi4+ atom.

36 MATERIALS SCIENCE↗