DOI: 10.17188/1679395
title: Materials Data on Er20Cu6(Pb3S14)3 by Materials Project

description: Er20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Er–S bond distances ranging from 2.66–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Er–S bond distances ranging from 2.62–2.82 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Er–S bond distances ranging from 2.62–2.81 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Er–S bond distances ranging from 2.68–2.78 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of Er–S bond distances ranging from 2.69–2.79 Å. In the eighth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. In the ninth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Er–S bond distances ranging from 2.69–2.76 Å. In the tenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. In the eleventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. In the twelfth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Er–S bond distances ranging from 2.69–2.78 Å. In the thirteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Er–S bond distances ranging from 2.65–2.74 Å. In the fourteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Er–S bond distances ranging from 2.67–2.81 Å. In the fifteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the sixteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Er–S bond distances ranging from 2.63–2.79 Å. In the seventeenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the eighteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the nineteenth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.61–3.22 Å. In the twentieth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 22–71°. There are a spread of Er–S bond distances ranging from 2.61–3.18 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.31 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.51 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.40 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.21 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the thirteenth S2- site, S2- is b