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DOE OSTI2020

Materials Data on CaB4O7 by Materials Project

CaB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.96 Å. There are two 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 1.43–1.55 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 1.45–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B6O11 by Materials Project

Ca2B6O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. There are six 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 1.45–1.53 Å. In the second 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 third 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. In the fourth 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 1.45–1.61 Å. In the fifth 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 1.45–1.50 Å. In the sixth 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 1.43–1.52 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(BO3)2 by Materials Project

Ca3B2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B2O5 by Materials Project

Ca2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. 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 (1.37 Å) and one longer (1.44 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 1.36–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted edge-sharing OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(B3O5)2 by Materials Project

CaB6O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.99 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. 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 (1.38 Å) B–O bond length. 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 1.47–1.50 Å. 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 1.47–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and 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 Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. There are two 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 1.48–1.51 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 (1.38 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBO3 by Materials Project

CaBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ca–O bond lengths are 2.46 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.74 Å. O is bonded to four equivalent Ca and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing OCa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B2O5 by Materials Project

Ca2B2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Ca–O bond distances ranging from 2.35–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.65 Å. 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 (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B2O5 by Materials Project

Ca2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. 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 (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(B2O5)3 by Materials Project

Ca(B2O5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.04 Å. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded to four O 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 B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.28–1.43 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO5)2 by Materials Project

Ca(BO5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ca(BO5)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.43 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO5)2 by Materials Project

Ca(BO4)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four oxygen molecules and two Ca(BO4)2 sheets oriented in the (1, 0, 0) direction. In each Ca(BO4)2 sheet, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO4)3 by Materials Project

Ca(BO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ca(BO4)3 clusters. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.99 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.29–1.55 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a linear geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB2O9 by Materials Project

CaB2O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaB2O9 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.46 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.63 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO4)3 by Materials Project

Ca(BO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ca(BO4)3 clusters. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.61 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB3O8 by Materials Project

CaB3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms.

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