Materials Data on Ho6Pb2Se11 by Materials Project

Ho6Pb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ho–Se bond distances ranging from 2.81–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Ho–Se bond distances ranging from 2.80–2.97 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of Ho–Se bond distances ranging from 2.81–2.92 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent HoSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Ho–Se bond distances ranging from 2.82–2.89 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, corners with two equivalent PbSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, edges with three equivalent HoSe7 pentagonal bipyramids, and edges with three equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ho–Se bond distances ranging from 2.80–2.92 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent PbSe7 pentagonal bipyramids, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Ho–Se bond distances ranging from 2.86–3.23 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.65 Å. In the second Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–68°. There are a spread of Pb–Se bond distances ranging from 2.95–3.36 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ho3+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted edge-sharing SeHo5 trigonal bipyramids.