Materials Data on Ca3Mg4Zn11 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1695772· OSTI ID:1695772

Ca3Mg4Zn11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Mg and ten Zn atoms. There are one shorter (3.23 Å) and four longer (3.40 Å) Ca–Mg bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.23–3.36 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Zn atoms. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.62–2.92 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca, three Mg, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.93–3.02 Å. In the second Zn site, Zn is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, two equivalent Mg, and six Zn atoms. Both Zn–Zn bond lengths are 2.73 Å. In the third Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Ca, three equivalent Mg, and six 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: 1695772
• Report Number(s): mp-1094707
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mg-Zn
Ca3Mg4Zn11
crystal structure