Materials Data on Ca2Zn3Ag by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1710939· OSTI ID:1710939

Ca2AgZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are one shorter (3.30 Å) and two longer (3.36 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.14–3.36 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are one shorter (3.15 Å) and two longer (3.16 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.15–3.42 Å. Ag is bonded in a 10-coordinate geometry to six Ca and four Zn atoms. There are three shorter (2.71 Å) and one longer (2.82 Å) Ag–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two equivalent Ag, and two Zn atoms. The Zn–Zn bond length is 2.62 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn 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: 1710939
• Report Number(s): mp-1227685
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ca-Zn
Ca2Zn3Ag
crystal structure