Materials Data on Ho2Sn3(PbS4)3 by Materials Project
Ho2Pb3Sn3S12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four SnS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ho–S bond distances ranging from 2.77–2.84 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.82–3.08 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.29 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 2.93–3.27 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.23 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.54–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent HoS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.54–2.65 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.58 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ho3+, one Pb2+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ho3+, two equivalent Pb2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ho3+, two equivalent Pb2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ho3+, one Pb2+, and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ho3+, two equivalent Pb2+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded to one Ho3+, one Pb2+, and two equivalent Sn4+ atoms to form distorted corner-sharing SHoSn2Pb trigonal pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Ho3+, one Pb2+, and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ho3+, two equivalent Pb2+, and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ho3+, two equivalent Pb2+, and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Ho3+, one Pb2+, and two equivalent Sn4+ atoms.