Materials Data on AgSb3PbS6 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1689335
- Report Number(s):
- mp-1198276
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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