Materials Data on Tb5C2Br9 by Materials Project
Tb5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to one C3- and five Br1- atoms to form TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbCBr5 octahedra, and edges with three TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Tb–C bond length is 2.23 Å. There are a spread of Tb–Br bond distances ranging from 2.76–3.13 Å. In the second Tb3+ site, Tb3+ is bonded to one C3- and five Br1- atoms to form distorted TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbCBr5 octahedra, and edges with three TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Tb–C bond length is 2.23 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.11 Å. In the third Tb3+ site, Tb3+ is bonded to two C3- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share edges with four TbCBr5 octahedra and a faceface with one TbC2Br5 pentagonal bipyramid. There are one shorter (2.48 Å) and one longer (2.55 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.74–3.14 Å. In the fourth Tb3+ site, Tb3+ is bonded to two C3- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share corners with two TbCBr5 octahedra, edges with two TbCBr5 octahedra, an edgeedge with one TbC2Br5 pentagonal bipyramid, and a faceface with one TbC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.48 Å) and one longer (2.56 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.74–3.13 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.54 Å) and two longer (2.70 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.88–3.57 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four Tb3+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Tb3+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Tb3+ atoms.