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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CaB3O10 by Materials Project

CaB3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaB3O10 sheet 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 2.21–3.09 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 1.34–1.39 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 1.35–1.40 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 1.29–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. 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 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 one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. The O–O bond length is 1.22 Å. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CaB3O10 by Materials Project

CaB3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 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 1.44–1.56 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 1.43–1.52 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 1.37–1.41 Å. There are ten inequivalent O sites. In the first 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 1.45 Å. 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 single-bond geometry to one B and one O atom. The O–O bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth 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 1.48 Å. 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 distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two O atoms. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CaB3O10 by Materials Project

CaB3O10 crystallizes in the triclinic P-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 2.32–3.01 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 1.41–1.55 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 1.42–1.56 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 1.36–1.42 Å. There are ten 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 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 bent 120 degrees geometry to two B atoms. In the fifth 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 1.34 Å. 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 distorted single-bond 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 O atom. The O–O bond length is 1.22 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O 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↗