Materials Data on Dy5C2Br9 by Materials Project
Dy5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.87–3.56 Å. In the second Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share corners with two DyCBr5 octahedra, edges with two DyCBr5 octahedra, an edgeedge with one DyC2Br5 pentagonal bipyramid, and a faceface with one DyC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. In the third Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form distorted DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.10 Å. In the fifth Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share edges with four DyCBr5 octahedra and a faceface with one DyC2Br5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Dy3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms.