Materials Data on Tb4C2Br3 by Materials Project

Abstract

Tb4C2Br3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent C and four Br atoms to form distorted TbC2Br4 octahedra that share corners with four TbC4Br2 octahedra and edges with ten TbC2Br4 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Tb–C bond lengths are 2.43 Å. There are a spread of Tb–Br bond distances ranging from 2.78–3.19 Å. In the second Tb site, Tb is bonded to four C and two equivalent Br atoms to form a mixture of edge and corner-sharing TbC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–C bond distances ranging from 2.60–2.71 Å. Both Tb–Br bond lengths are 2.96 Å. In the third Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.51 Å) and one longer (2.55 Å) Tb–C bond lengths. There are one shorter (2.93 Å) and two longer (3.00 Å) Tb–Br bond lengths. In the fourth Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.46 Å) and one longer (2.56 Å) Tb–C bond lengths. There are one shorter (2.91 Å) and two longer (3.16 Å) Tb–Br bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Tb atoms to form a mixture of edge and corner-sharing CTb6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six Tb atoms to form edge-sharing CTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to five Tb atoms.