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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu3BC3 by Materials Project

Lu3BC3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C4- atoms to form LuC5 square pyramids that share corners with five equivalent LuC5 square pyramids, edges with four equivalent LuC6 octahedra, and edges with four equivalent LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.29–2.58 Å. In the second Lu3+ site, Lu3+ is bonded to six C4- atoms to form LuC6 octahedra that share corners with four equivalent LuC6 octahedra, edges with four equivalent LuC6 octahedra, and edges with eight equivalent LuC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Lu–C bond distances ranging from 2.47–2.55 Å. B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Lu3+ and one B3+ atom. In the second C4- site, C4- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(BC)2 by Materials Project

Lu(BC)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Lu–B bond lengths are 2.69 Å. All Lu–C bond lengths are 2.63 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Lu and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.59 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Lu and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuB2C by Materials Project

LuB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Lu–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.62 Å. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Lu3+ and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4B3C4 by Materials Project

Lu4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.45–2.67 Å. In the second Lu3+ site, Lu3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.22–2.49 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the second B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Lu3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CLu5B octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second C+3.75- site, C+3.75- is bonded to five Lu3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CLu5B octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuB2C by Materials Project

LuB2C crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent B and six equivalent C3- atoms. There are four shorter (2.53 Å) and four longer (2.59 Å) Lu–B bond lengths. There are four shorter (2.74 Å) and two longer (2.78 Å) Lu–C bond lengths. B is bonded in a distorted single-bond geometry to four equivalent Lu3+ and one C3- atom. The B–C bond length is 1.61 Å. C3- is bonded in a 2-coordinate geometry to six equivalent Lu3+ and two equivalent B atoms.

36 MATERIALS SCIENCE↗