Materials Data on Er3(AgPb2)2 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1655166· OSTI ID:1655166

ErAgPbEr2AgPb3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Er2AgPb3 sheet oriented in the (0, 0, 1) direction and one ErAgPb sheet oriented in the (0, 0, 1) direction. In the Er2AgPb3 sheet, there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ag and six Pb atoms. There are two shorter (3.26 Å) and one longer (3.30 Å) Er–Ag bond lengths. There are a spread of Er–Pb bond distances ranging from 3.25–3.36 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to three equivalent Ag and six Pb atoms. There are two shorter (3.25 Å) and one longer (3.29 Å) Er–Ag bond lengths. There are a spread of Er–Pb bond distances ranging from 3.25–3.42 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ag and six Pb atoms. There are two shorter (3.49 Å) and one longer (3.52 Å) Er–Ag bond lengths. There are a spread of Er–Pb bond distances ranging from 3.26–3.46 Å. In the fourth Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ag and nine Pb atoms. There are two shorter (3.54 Å) and one longer (3.56 Å) Er–Ag bond lengths. There are a spread of Er–Pb bond distances ranging from 3.27–3.83 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Er and four Pb atoms. There are a spread of Ag–Pb bond distances ranging from 2.87–3.09 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Er and four Pb atoms. There are a spread of Ag–Pb bond distances ranging from 2.88–3.07 Å. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to six Er and three equivalent Ag atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to six Er and three equivalent Ag atoms. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Er atoms. In the fourth Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.01 Å. In the fifth Pb site, Pb is bonded in a 10-coordinate geometry to six Er, one Ag, and three equivalent Pb atoms. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to three equivalent Er and one Ag atom. In the ErAgPb sheet, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to six Ag and three equivalent Pb atoms. There are a spread of Er–Ag bond distances ranging from 3.25–3.32 Å. All Er–Pb bond lengths are 3.28 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to six Ag and three equivalent Pb atoms. There are a spread of Er–Ag bond distances ranging from 3.26–3.34 Å. All Er–Pb bond lengths are 3.27 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Er, three equivalent Ag, and one Pb atom. There are two shorter (2.87 Å) and one longer (2.88 Å) Ag–Ag bond lengths. The Ag–Pb bond length is 3.11 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Er, three equivalent Ag, and one Pb atom. The Ag–Pb bond length is 3.13 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to three equivalent Er and one Ag atom. In the second Pb site, Pb is bonded in a 4-coordinate geometry to three equivalent Er and one Ag atom.

• 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: 1655166
• Report Number(s): mp-1225878
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Er-Pb
Er3(AgPb2)2
crystal structure