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DOE OSTI2020

Materials Data on Sc(BC)2 by Materials Project

ScB2C2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Sc–C bond distances ranging from 2.43–2.53 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.55–1.64 Å. In the second B3+ site, B3+ is bonded in a water-like geometry to two C4- atoms. There is one shorter (1.55 Å) and one longer (1.62 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinate geometry to four equivalent Sc2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a 2-coordinate geometry to two equivalent Sc2+, two B3+, and one C4- atom. The C–C bond length is 1.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(BC)2 by Materials Project

DyB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Dy–B bond lengths are 2.74 Å. All Dy–C bond lengths are 2.69 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Dy and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Dy and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb7(BC)4 by Materials Project

Nb(Nb3C2)2(B)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two niobium molecules; two B ribbons oriented in the (1, 0, 0) direction; and two Nb3C2 sheets oriented in the (0, 0, 1) direction. In each B ribbon, there are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to three B atoms. There is two shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the second B site, B is bonded in a 2-coordinate geometry to two equivalent B atoms. In each Nb3C2 sheet, there are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded in a single-bond geometry to one C4- atom. The Nb–C bond length is 2.14 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with four equivalent NbC6 octahedra, a cornercorner with one NbC5 square pyramid, edges with eight equivalent NbC6 octahedra, and edges with four equivalent NbC5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–C bond distances ranging from 2.19–2.29 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to five C4- atoms to form NbC5 square pyramids that share a cornercorner with one NbC6 octahedra, corners with four equivalent NbC5 square pyramids, edges with four equivalent NbC6 octahedra, and edges with four equivalent NbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.20 Å) and four longer (2.26 Å) Nb–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.29+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six Nb+2.29+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BC)2 by Materials Project

MgB2C2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.43–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.26–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.56–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.59 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to four Mg2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a distorted trigonal planar geometry to three Mg2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and three B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC by Materials Project

BC1 is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3+ is bonded to four equivalent C3- atoms to form corner-sharing BC4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.68 Å) B–C bond length. C3- is bonded to four equivalent B3+ atoms to form corner-sharing CB4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(BC)2 by Materials Project

BeB2C2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Be2+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Be–C bond distances ranging from 1.82–1.98 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.54–1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.57 Å) and two longer (1.58 Å) B–C bond length. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to two equivalent Be2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a trigonal bipyramidal geometry to two equivalent Be2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a 3-coordinate geometry to two equivalent Be2+ and three B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BC)2 by Materials Project

NdB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Nd–C bond lengths are 2.79 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Nd2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(BC)2 by Materials Project

SmB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Sm–C bond lengths are 2.75 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 (1.61 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Sm2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(BC)2 by Materials Project

LaB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All La–C bond lengths are 2.86 Å. B3+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.62 Å. C4- is bonded in a 2-coordinate geometry to four equivalent La2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BC)2 by Materials Project

YB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Y–B bond lengths are 2.74 Å. All Y–C bond lengths are 2.69 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Y and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Y and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(BC)2 by Materials Project

ErB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Er–B bond lengths are 2.72 Å. All Er–C bond lengths are 2.69 Å. B is bonded in a 2-coordinate geometry to four equivalent Er and two equivalent C atoms. Both B–C bond lengths are 1.60 Å. C is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(BC)2 by Materials Project

CeB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Ce–C bond lengths are 2.77 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.66 Å. Both B–C bond lengths are 1.61 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Ce4+, two equivalent B, and one C2- atom. The C–C bond length is 1.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(BC)2 by Materials Project

GdB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Gd–B bond lengths are 2.78 Å. All Gd–C bond lengths are 2.75 Å. B is bonded in a 2-coordinate geometry to four equivalent Gd and two equivalent C atoms. Both B–C bond lengths are 1.61 Å. C is bonded in a 2-coordinate geometry to four equivalent Gd, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BC)2 by Materials Project

MgB2C2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Mg–C bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.57 Å) and two longer (1.59 Å) B–C bond length. C4- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(BC)2 by Materials Project

TbB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Tb–C bond lengths are 2.72 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.64 Å. Both B–C bond lengths are 1.61 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Tb4+, two equivalent B, and one C2- atom. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(BC)2 by Materials Project

GdB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Gd–B bond lengths are 2.77 Å. All Gd–C bond lengths are 2.71 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Gd and three equivalent C atoms. There is one shorter (1.53 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Gd and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BC)2 by Materials Project

PrB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.83 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.66 Å. Both B–C bond lengths are 1.62 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Pr4+, two equivalent B, and one C2- atom. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BC)2 by Materials Project

NdB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Nd–C bond lengths are 2.80 Å. B3+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.62 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Nd2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.43 Å.

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