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Title: Materials Data on AgSb3PbS6 by Materials Project

Abstract

Sb3PbAgS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share a cornercorner with one PbS7 pentagonal bipyramid and an edgeedge with one PbS7 pentagonal bipyramid. There are a spread of Ag–S bond distances ranging from 2.63–3.16 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.57 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.49 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.44 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one AgS6 octahedra, a cornercorner with one SbS6 octahedra, and an edgeedge with one AgS6 octahedra. The corner-sharing octahedra tilt angles range frommore » 34–85°. There are a spread of Pb–S bond distances ranging from 2.84–3.31 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 2.82–3.59 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 2.86–3.25 Å. In the fourth 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 2.80–3.57 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.27 Å. In the second 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 2.45–2.58 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.07 Å. In the fourth 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 2.47–3.26 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.34 Å. In the seventh Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share a cornercorner with one PbS7 pentagonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.53–3.18 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.34 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.32 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.99 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.31 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+ and four Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Ag1+, one Pb2+, and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and five Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, one Pb2+, and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+, two Pb2+, and one Sb3+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+, two Pb2+, and one Sb3+ atom. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Pb2+, and three Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and five Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Pb2+, and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two Pb2+, and two Sb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Pb2+, and one Sb3+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and four Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+, two Pb2+, and two Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted tetrahedral geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the twenty-first S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and three Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two Pb2+, and two Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one Pb2+, and two Sb3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198276
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AgSb3PbS6; Ag-Pb-S-Sb
OSTI Identifier:
1689335
DOI:
https://doi.org/10.17188/1689335

Citation Formats

The Materials Project. Materials Data on AgSb3PbS6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689335.
The Materials Project. Materials Data on AgSb3PbS6 by Materials Project. United States. doi:https://doi.org/10.17188/1689335
The Materials Project. 2019. "Materials Data on AgSb3PbS6 by Materials Project". United States. doi:https://doi.org/10.17188/1689335. https://www.osti.gov/servlets/purl/1689335. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689335,
title = {Materials Data on AgSb3PbS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb3PbAgS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share a cornercorner with one PbS7 pentagonal bipyramid and an edgeedge with one PbS7 pentagonal bipyramid. There are a spread of Ag–S bond distances ranging from 2.63–3.16 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.57 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.49 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.44 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one AgS6 octahedra, a cornercorner with one SbS6 octahedra, and an edgeedge with one AgS6 octahedra. The corner-sharing octahedra tilt angles range from 34–85°. There are a spread of Pb–S bond distances ranging from 2.84–3.31 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 2.82–3.59 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 2.86–3.25 Å. In the fourth 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 2.80–3.57 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.27 Å. In the second 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 2.45–2.58 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.07 Å. In the fourth 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 2.47–3.26 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.34 Å. In the seventh Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share a cornercorner with one PbS7 pentagonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.53–3.18 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.34 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.32 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.99 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.31 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+ and four Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Ag1+, one Pb2+, and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and five Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, one Pb2+, and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+, two Pb2+, and one Sb3+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+, two Pb2+, and one Sb3+ atom. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Pb2+, and three Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and five Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Pb2+, and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two Pb2+, and two Sb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Pb2+, and one Sb3+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and four Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+, two Pb2+, and two Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted tetrahedral geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the twenty-first S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and three Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two Pb2+, and two Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Pb2+, and one Sb3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one Pb2+, and two Sb3+ atoms.},
doi = {10.17188/1689335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}