Materials Data on Sb4Pb5S11 by Materials Project

Dataset · Tue Oct 01 04:00:00 EDT 2013

DOI:https://doi.org/10.17188/1279728· OSTI ID:1279728

Pb5Sb4S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten 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 2.80–3.43 Å. In the second Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, an edgeedge with one PbS5 square pyramid, and edges with four SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.79–3.05 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 2.87–3.44 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 2.82–3.48 Å. In the fifth 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 2.83–3.59 Å. In the sixth 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 2.77–3.63 Å. In the seventh 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 2.86–3.63 Å. In the eighth 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 2.91–3.35 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share an edgeedge with one SbS5 square pyramid. There are a spread of Pb–S bond distances ranging from 2.97–3.15 Å. In the tenth 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 2.82–3.50 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.17 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.51 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share edges with three equivalent PbS5 square pyramids and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.07 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.51 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share an edgeedge with one PbS7 pentagonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.45–2.90 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent PbS5 square pyramids, an edgeedge with one PbS5 square pyramid, and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.25 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.29 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to five Pb2+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two Sb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb3+ atom. In the eighteenth S2- site, S2- is bonded to two Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two Sb3+ atoms. In the twenty-second S2- site, S2- is bonded to two Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 trigonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1279728
• Report Number(s): mp-638022
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pb-S-Sb
Sb4Pb5S11
crystal structure