DOI: 10.17188/1686435
title: Materials Data on Y2PbS4 by Materials Project

description: Y2PbS4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Y–S bond distances ranging from 2.70–2.82 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Y–S bond distances ranging from 2.72–2.78 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Y–S bond distances ranging from 2.69–2.78 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Y–S bond distances ranging from 2.69–2.79 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Y–S bond distances ranging from 2.71–2.76 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Y–S bond distances ranging from 2.73–2.78 Å. In the eighth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Y–S bond distances ranging from 2.70–2.83 Å. There are four 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 2.94–3.29 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 2.82–3.44 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 2.90–3.47 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 2.88–3.35 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Y3+ and two Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Y3+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ and two Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Y3+ and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Y3+ and two Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ and two Pb2+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and two Pb2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ and two Pb2+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Pb2+ atom.