Materials Data on CaLa(GeIr)4 by Materials Project

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

DOI:https://doi.org/10.17188/1654439· OSTI ID:1654439

CaLa(IrGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All Ca–Ir bond lengths are 3.38 Å. All Ca–Ge bond lengths are 3.25 Å. La is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All La–Ir bond lengths are 3.38 Å. All La–Ge bond lengths are 3.27 Å. Ir is bonded to two equivalent Ca, two equivalent La, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing IrCa2La2Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

• 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: 1654439
• Report Number(s): mp-1227179
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ge-Ir-La
CaLa(GeIr)4
crystal structure