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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re3PbS6 by Materials Project

Re3PbS6 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 S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.48 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.53 Å. There are two 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 2.81–3.69 Å. In the second 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 2.67–3.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(PbS3)2 by Materials Project

Re3(PbS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to five S atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.59 Å. In the second Re site, Re is bonded to five S atoms to form a mixture of distorted edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.54 Å. In the third Re site, Re is bonded to five S atoms to form distorted edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a water-like geometry to two equivalent S atoms. Both Pb–S bond lengths are 3.01 Å. In the second Pb site, Pb is bonded in a 2-coordinate geometry to two S atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Pb–S bond lengths. In the third Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Pb–S bond lengths are 2.64 Å. There are six inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the third S site, S is bonded in a 2-coordinate geometry to two Re and two Pb atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the fifth S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the sixth S site, S is bonded in a distorted T-shaped geometry to one Re and two Pb atoms.

36 MATERIALS SCIENCE↗