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DOE OSTI2020

Materials Data on Bi(BO2)3 by Materials Project

BiB3O6 crystallizes in the monoclinic C2 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 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 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 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBO3 by Materials Project

BiBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.22–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2B8O15 by Materials Project

Bi2B8O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 1.36–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third 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 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 1.46–1.51 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. In the sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 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 1.35–1.39 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.64 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.80 Å. There are fifteen 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 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 two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(BO2)3 by Materials Project

BiB3O6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.58 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted 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+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(BO2)3 by Materials Project

BiB3O6 crystallizes in the monoclinic P2_1/c 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 (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 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+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(BO2)3 by Materials Project

BiB3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ 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 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 Bi2BO5 by Materials Project

BBi2O5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. 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. Bi+3.50+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(B2O5)3 by Materials Project

Bi4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted 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+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(BO2)3 by Materials Project

BiB3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 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 1.34–1.41 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 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. 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 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗