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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BC7 by Materials Project

BC7 is beta beryllia-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with six equivalent BC4 tetrahedra and corners with six CC4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) B–C bond length. There are seven inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form corner-sharing CBC3 tetrahedra. All C–C bond lengths are 1.55 Å. In the second C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) C–C bond length. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. In the sixth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.50 Å. In the seventh C+0.43- site, C+0.43- is bonded to three equivalent B3+ and one C+0.43- atom to form distorted corner-sharing CB3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC7 by Materials Project

BC7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with two equivalent BC4 tetrahedra and corners with ten CC4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.67 Å) B–C bond length. There are five inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to one B3+ and three C+0.43- atoms to form distorted corner-sharing CBC3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) C–C bond length. In the second C+0.43- site, C+0.43- is bonded to two equivalent B3+ and two equivalent C+0.43- atoms to form distorted corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.58 Å) C–C bond length. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with two equivalent BC4 tetrahedra and corners with ten CC4 tetrahedra. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight CC4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC7 by Materials Project

BC7 is beta beryllia-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with six equivalent BC4 tetrahedra and corners with six CC4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) B–C bond length. There are seven inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.56 Å) C–C bond length. In the second C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form corner-sharing CBC3 tetrahedra. All C–C bond lengths are 1.56 Å. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.51 Å. In the fourth C+0.43- site, C+0.43- is bonded to three equivalent B3+ and one C+0.43- atom to form distorted corner-sharing CB3C tetrahedra. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.55 Å. In the sixth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the seventh C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC7 by Materials Project

BC7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.43- atoms to form BC4 tetrahedra that share corners with twelve equivalent CC4 tetrahedra. All B–C bond lengths are 1.60 Å. There are two inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four equivalent C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All C–C bond lengths are 1.56 Å. In the second C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form distorted corner-sharing CBC3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC7 by Materials Project

BC7 is beta beryllia-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.43- atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All B–C bond lengths are 1.65 Å. There are four inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four equivalent C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.54 Å. In the second C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. Both C–C bond lengths are 1.56 Å. In the third C+0.43- site, C+0.43- is bonded to two equivalent B3+ and two equivalent C+0.43- atoms to form corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight CC4 tetrahedra.

36 MATERIALS SCIENCE↗