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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm(BC)2 by Materials Project

Tm(BC)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Tm–B bond lengths are 2.71 Å. All Tm–C bond lengths are 2.65 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Tm 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 Tm and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmB2C by Materials Project

TmB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Tm–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 Tm3+ and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4B3C4 by Materials Project

Tm4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tm4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.48–2.67 Å. In the second Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.24–2.52 Å. There are two inequivalent B1+ sites. In the first 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. In the second 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. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Tm3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CTm5B octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second C+3.75- site, C+3.75- is bonded to five Tm3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CTm5B octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(BC)2 by Materials Project

Tm(BC)2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Tm–B bond lengths are 2.70 Å. All Tm–C bond lengths are 2.67 Å. B is bonded in a 2-coordinate geometry to four equivalent Tm 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 Tm, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.

36 MATERIALS SCIENCE↗