Materials Data on Ca2Zn3Ga by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1663453· OSTI ID:1663453

Ca2Zn3Ga 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 nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.35 Å. There are one shorter (3.26 Å) and two longer (3.33 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.32 Å. There are two shorter (3.15 Å) and one longer (3.20 Å) Ca–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. There are two shorter (2.63 Å) and one longer (2.92 Å) Zn–Zn bond lengths. The Zn–Ga bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two Zn, and two equivalent Ga atoms. The Zn–Zn bond length is 2.69 Å. Both Zn–Ga bond lengths are 2.63 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. The Zn–Ga bond length is 2.86 Å. Ga is bonded in a 10-coordinate geometry to six Ca and four 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: 1663453
• Report Number(s): mp-1227661
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ga-Zn
Ca2Zn3Ga
crystal structure