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°.