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Materials Data on SnPbS2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1734294· OSTI ID:1734294
PbSnS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbSnS2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.71–3.55 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Pb2+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Pb2+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing SSnPb4 square pyramids. In the third S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb2+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Pb2+ and four equivalent Sn2+ atoms.
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:
1734294
Report Number(s):
mp-1218961
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Pb-S-Sn
SnPbS2
crystal structure