Materials Data on Re3PbSe6 by Materials Project

Abstract

Re3PbSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.64 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.60 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 2.78–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.63 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Re+3.33+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom.