Materials Data on Er5C2Br9 by Materials Project
Er5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C3- and five Br1- atoms to form distorted ErCBr5 octahedra that share a cornercorner with one ErCBr5 octahedra, a cornercorner with one ErC2Br5 pentagonal bipyramid, an edgeedge with one ErCBr5 octahedra, and edges with three ErC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Er–C bond length is 2.19 Å. There are a spread of Er–Br bond distances ranging from 2.73–3.11 Å. In the second Er3+ site, Er3+ is bonded to one C3- and five Br1- atoms to form distorted ErCBr5 octahedra that share a cornercorner with one ErCBr5 octahedra, a cornercorner with one ErC2Br5 pentagonal bipyramid, an edgeedge with one ErCBr5 octahedra, and edges with three ErC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Er–C bond length is 2.19 Å. There are a spread of Er–Br bond distances ranging from 2.73–3.08 Å. In the third Er3+ site, Er3+ is bonded to two C3- and five Br1- atoms to form distorted ErC2Br5 pentagonal bipyramids that share corners with two ErCBr5 octahedra, edges with two ErCBr5 octahedra, an edgeedge with one ErC2Br5 pentagonal bipyramid, and a faceface with one ErC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 6°. There are one shorter (2.44 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–Br bond distances ranging from 2.70–3.12 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to four C3- and three Br1- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.66 Å. There are two shorter (2.85 Å) and one longer (2.89 Å) Er–Br bond lengths. In the fifth Er3+ site, Er3+ is bonded to two C3- and five Br1- atoms to form distorted ErC2Br5 pentagonal bipyramids that share edges with four ErCBr5 octahedra and a faceface with one ErC2Br5 pentagonal bipyramid. There are one shorter (2.44 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–Br bond distances ranging from 2.70–3.09 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ 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 Er3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Er3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Er3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms.