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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(BC)2 by Materials Project

CaB2C2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Ca–C bond lengths are 2.74 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.53 Å) and two longer (1.60 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Ca2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BC)2 by Materials Project

CaB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Ca–C bond lengths are 2.78 Å. B3+ is bonded in a water-like geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.60 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Ca2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BC3)2 by Materials Project

Ca(BC3)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q2 geometry to ten C+1.33- atoms. There are two shorter (2.66 Å) and eight longer (2.68 Å) Ca–C bond lengths. B3+ is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.52 Å) and one longer (1.55 Å) B–C bond length. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three C+1.33- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent B3+, and one C+1.33- atom. In the third C+1.33- site, C+1.33- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent C+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBC 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↗