Materials Data on Ca3Ga3Ir2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205695· OSTI ID:1205695

Ca3Ir2Ga3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to three equivalent Ir and seven Ga atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.22 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.46 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ir and five Ga atoms. There are two shorter (3.16 Å) and two longer (3.38 Å) Ca–Ir bond lengths. There are a spread of Ca–Ga bond distances ranging from 2.96–3.41 Å. Ir is bonded in a 4-coordinate geometry to five Ca and four Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ir 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: 1205695
• Report Number(s): mp-31481
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ga-Ir
Ca3Ga3Ir2
crystal structure