Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “B-Ca-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

35 records · Page 2
All sourcesNASA NTRSDOE OSTI
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO4)2 by Materials Project

Ca(BO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca(BO4)2 sheet oriented in the (0, 1, 1) direction. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. There are two inequivalent B sites. In the first B site, 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. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.46 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 distorted bent 120 degrees geometry to one Ca and one B atom. In the fourth O site, O is bonded in a 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 B atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the eighth 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 CaB3O10 by Materials Project

(CaB3O7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one CaB3O7 sheet oriented in the (0, 0, 1) direction. In the CaB3O7 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 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 1.38 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 1.34–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) B–O bond length. There are seven 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 bent 120 degrees geometry to 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 single-bond geometry to one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the seventh 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 CaB3O8 by Materials Project

(CaB3O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaB3O7 framework. In the CaB3O7 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent CaO7 hexagonal pyramids, corners with five BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 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 1.36–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent CaO7 hexagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. There are seven 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 distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. 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 distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)3 by Materials Project

Ca(BO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.68 Å. There are three 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 1.45–1.49 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. 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 1.37–1.39 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees 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 single-bond geometry to two equivalent Ca and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. 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 bent 120 degrees geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO3)2 by Materials Project

Ca(BO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent B atoms. In the second O site, O is bonded in a distorted bent 150 degrees 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B5O13 by Materials Project

Ca2B5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2B5O13 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are five 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 1.44–1.47 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 1.44–1.51 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 1.47–1.49 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 1.44–1.48 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 (1.40 Å) B–O bond length. There are thirteen 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 one Ca and one B atom. 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 single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and 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 1-coordinate geometry to two equivalent Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB8O15 by Materials Project

CaB8O15 crystallizes in the monoclinic P2_1 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 2.44–2.77 Å. There are eight 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 1.34–1.41 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 1.36–1.38 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 1.45–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fifth 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 1.46–1.53 Å. In the sixth 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 1.45–1.53 Å. In the seventh 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 eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three 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 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 single-bond geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted 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 bent 150 degrees geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one B atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO4)2 by Materials Project

Ca(BO4)2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. There are four 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 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 B and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO3)3 by Materials Project

Ca(BO3)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ca(BO3)3 ribbon oriented in the (1, 0, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 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 1.36–1.40 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 1.42–1.58 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 1.41–1.54 Å. There are nine 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 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 two equivalent Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBO3 by Materials Project

CaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one B atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(B3O10)2 by Materials Project

Ca3(B3O10)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.02 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 1.33–1.43 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 1.43–1.49 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 1.43–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one B atom. In the second O site, O is bonded in a water-like geometry to two B atoms. In the third 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 fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a water-like geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO3)2 by Materials Project

Ca(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.69 Å. There are four 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 1.43–1.47 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 1.46–1.49 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 1.44–1.53 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.54 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two 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 single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)3 by Materials Project

Ca(BO2)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 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 1.38 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 1.45–1.51 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 1.44–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBO3 by Materials Project

CaBO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. There are two 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 1-coordinate geometry to three equivalent Ca and one B atom.

36 MATERIALS SCIENCE↗