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All sourcesNASA NTRSDOE OSTI
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 Cr46(BC3)3 by Materials Project

Cr46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. Both Cr–C bond lengths are 2.14 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.53 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.12 Å. In the fifth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the sixth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two B atoms. The Cr–Cr bond length is 2.48 Å. Both Cr–B bond lengths are 2.13 Å. In the seventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the eighth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.62 Å. Both Cr–C bond lengths are 2.13 Å. In the ninth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the tenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the eleventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.65 Å. Both Cr–C bond lengths are 2.11 Å. In the twelfth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the thirteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the fourteenth Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. Both Cr–C bond lengths are 2.13 Å. In the fifteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the sixteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the seventeenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the eighteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the nineteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twentieth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twenty-first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the twenty-second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the twenty-third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the twenty-fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the twenty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the twenty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the twenty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the twenty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are a spread of Cr–C bond distances ranging from 2.08–2.10 Å. In the twenty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirtieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-first Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirty-second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-third Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. All Cr–C bond lengths are 2.09 Å. In the thirty-fourth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the thirty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.09 Å. In the thirty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.41 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Cr–C bond lengths. In the fortieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the forty-first Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and one B atom. The Cr–B bond length is 2.76 Å. In the forty-second Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and two B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Cr–B bond lengths. In the forty-third Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fourth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fifth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-sixth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the second B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the third B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe46(BC3)3 by Materials Project

Fe46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.10 Å. In the fifth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the sixth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two B atoms. The Fe–Fe bond length is 2.50 Å. Both Fe–B bond lengths are 2.11 Å. In the seventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the eighth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.56 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the twelfth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.10 Å. In the thirteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the fourteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the fifteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the sixteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.54 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the seventeenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.11 Å. The Fe–C bond length is 2.10 Å. In the eighteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the nineteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the twentieth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–C bond lengths are 2.12 Å. In the twenty-first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the twenty-second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the twenty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the twenty-seventh Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) Fe–C bond lengths. In the twenty-eighth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the twenty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–C bond lengths. In the thirtieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. All Fe–C bond lengths are 2.05 Å. In the thirty-first Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-second Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-third Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-fourth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the thirty-fifth Fe site, Fe is bonded in a 3-coordinate geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the thirty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.05 Å. In the thirty-eighth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–C bond lengths. In the fortieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the forty-first Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-second Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-third Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fourth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-sixth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC3 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↗
DOE OSTI2024

Halide-free synthesis of metastable graphitic BC 3

A halide-free route to the synthesis of graphitic BC 3 was discovered via decomposition temperature matching: benzene (C 6 H 6 ) as the carbon precursor and the borohydride anion (BH 4 − ) as the boron precursor.

08 HYDROGEN↗