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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(BC)2 by Materials Project

LaB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All La–C bond lengths are 2.84 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 La2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBC by Materials Project

LaBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of La–B bond distances ranging from 2.70–3.06 Å. There are a spread of La–C bond distances ranging from 2.68–3.17 Å. In the second La site, La is bonded in a 8-coordinate geometry to three B and five C atoms. There are a spread of La–B bond distances ranging from 2.86–3.03 Å. There are a spread of La–C bond distances ranging from 2.60–3.08 Å. In the third La site, La is bonded in a 5-coordinate geometry to five B and five C atoms. There are a spread of La–B bond distances ranging from 3.01–3.11 Å. There are a spread of La–C bond distances ranging from 2.60–2.98 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of La–B bond distances ranging from 2.80–2.92 Å. There are a spread of La–C bond distances ranging from 2.76–2.82 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of La–B bond distances ranging from 2.77–3.08 Å. There are a spread of La–C bond distances ranging from 2.70–3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five La and one C atom. The B–C bond length is 1.48 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. Both B–C bond lengths are 1.48 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to six La and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to four La and two C atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the third C site, C is bonded in a 6-coordinate geometry to five La and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five La and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10(B3C4)3 by Materials Project

La10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.61–3.03 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.66–3.08 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.76–2.98 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the second B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two C+3.75- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two B+1.67+ atoms. In the third C+3.75- site, C+3.75- is bonded to five La3+ and one B+1.67+ atom to form a mixture of distorted edge and corner-sharing CLa5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the fourth C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five La3+ and one C+3.75- atom to form a mixture of edge and corner-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five La3+, one B+1.67+, and one C+3.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15B14C19 by Materials Project

La15B14C19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.64–3.01 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to six C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.68–3.22 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.53–3.12 Å. In the fourth La3+ site, La3+ is bonded to seven C+3.95- atoms to form distorted LaC7 pentagonal bipyramids that share a cornercorner with one LaC6 octahedra, a cornercorner with one CLa5C octahedra, corners with three LaC7 pentagonal bipyramids, a cornercorner with one LaC5 trigonal bipyramid, an edgeedge with one LaC7 pentagonal bipyramid, and a faceface with one LaC7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 99–110°. There are a spread of La–C bond distances ranging from 2.75–3.00 Å. In the fifth La3+ site, La3+ is bonded to five C+3.95- atoms to form distorted LaC5 trigonal bipyramids that share a cornercorner with one LaC6 octahedra, corners with two LaC7 pentagonal bipyramids, a cornercorner with one LaC5 trigonal bipyramid, an edgeedge with one LaC6 octahedra, an edgeedge with one LaC7 pentagonal bipyramid, and an edgeedge with one LaC5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of La–C bond distances ranging from 2.56–2.96 Å. In the sixth La3+ site, La3+ is bonded to seven C+3.95- atoms to form distorted LaC7 pentagonal bipyramids that share a cornercorner with one LaC6 octahedra, a cornercorner with one CLa5C octahedra, a cornercorner with one LaC7 pentagonal bipyramid, a cornercorner with one LaC5 trigonal bipyramid, an edgeedge with one LaC7 pentagonal bipyramid, an edgeedge with one LaC5 trigonal bipyramid, and a faceface with one LaC7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 64–110°. There are a spread of La–C bond distances ranging from 2.70–3.07 Å. In the seventh La3+ site, La3+ is bonded to six C+3.95- atoms to form distorted LaC6 octahedra that share corners with four LaC7 pentagonal bipyramids, corners with two equivalent LaC5 trigonal bipyramids, and edges with two equivalent LaC5 trigonal bipyramids. There are a spread of La–C bond distances ranging from 2.77–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.71–2.83 Å. There are seven inequivalent B+2.14+ sites. In the first B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the second B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. In the third B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) B–C bond length. In the fourth B+2.14+ site, B+2.14+ is bonded in a linear geometry to two C+3.95- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the fifth B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. Both B–C bond lengths are 1.49 Å. In the sixth B+2.14+ site, B+2.14+ is bonded in a linear geometry to two C+3.95- atoms. Both B–C bond lengths are 1.46 Å. In the seventh B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. Both B–C bond lengths are 1.46 Å. There are ten inequivalent C+3.95- sites. In the first C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to four La3+ and two B+2.14+ atoms. In the second C+3.95- site, C+3.95- is bonded in a 6-coordinate geometry to five La3+ and one B+2.14+ atom. In the third C+3.95- site, C+3.95- is bonded in a 1-coordinate geometry to four La3+, one B+2.14+, and one C+3.95- atom. The C–C bond length is 1.35 Å. In the fourth C+3.95- site, C+3.95- is bonded to five La3+ and one C+3.95- atom to form distorted CLa5C octahedra that share a cornercorner with one CLa5B octahedra and corners with two LaC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 77°. In the fifth C+3.95- site, C+3.95- is bonded to five La3+ and one B+2.14+ atom to form distorted CLa5B octahedra that share corners with two CLa5C octahedra and an edgeedge with one CLa5B octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the sixth C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to four La3+ and two B+2.14+ atoms. In the seventh C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+2.14+ atoms. In the eighth C+3.95- site, C+3.95- is bonded in a bent 150 degrees geometry to five La3+ and two B+2.14+ atoms. In the ninth C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+2.14+ atoms. In the tenth C+3.95- site, C+3.95- is bonded in a distorted linear geometry to four La3+ and two equivalent B+2.14+ 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↗