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All sourcesNASA NTRSDOE OSTI
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 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 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(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 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↗