skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cu2AgBiPbS4 by Materials Project

Abstract

AgCu2PbBiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent Cu1+ and four S2- atoms. Both Ag–Cu bond lengths are 2.71 Å. There are a spread of Ag–S bond distances ranging from 2.52–3.08 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent Ag1+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–3.07 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one Pb2+ and three S2- atoms. The Cu–Pb bond length is 3.00 Å. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. Pb2+ is bonded in a 5-coordinate geometry to one Cu1+ and seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.39 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two equivalent Pb2+, and three equivalentmore » Bi3+ atoms to form distorted edge-sharing SAgBi3Pb2 octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, three Cu1+, and two equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1225935
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu2AgBiPbS4; Ag-Bi-Cu-Pb-S
OSTI Identifier:
1663855
DOI:
https://doi.org/10.17188/1663855

Citation Formats

The Materials Project. Materials Data on Cu2AgBiPbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663855.
The Materials Project. Materials Data on Cu2AgBiPbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1663855
The Materials Project. 2020. "Materials Data on Cu2AgBiPbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1663855. https://www.osti.gov/servlets/purl/1663855. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663855,
title = {Materials Data on Cu2AgBiPbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCu2PbBiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent Cu1+ and four S2- atoms. Both Ag–Cu bond lengths are 2.71 Å. There are a spread of Ag–S bond distances ranging from 2.52–3.08 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent Ag1+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–3.07 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one Pb2+ and three S2- atoms. The Cu–Pb bond length is 3.00 Å. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. Pb2+ is bonded in a 5-coordinate geometry to one Cu1+ and seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.39 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two equivalent Pb2+, and three equivalent Bi3+ atoms to form distorted edge-sharing SAgBi3Pb2 octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, three Cu1+, and two equivalent Pb2+ atoms.},
doi = {10.17188/1663855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}