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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb2CBr by Materials Project

Tb2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Tb–C bond lengths are 2.49 Å. All Tb–Br bond lengths are 3.12 Å. C is bonded to six equivalent Tb atoms to form edge-sharing CTb6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCBr by Materials Project

TbCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TbCBr sheet oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Tb–C bond distances ranging from 2.34–2.66 Å. There are two shorter (2.90 Å) and one longer (3.07 Å) Tb–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Tb3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗