Materials Data on Ca4Ni4Ge3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716865· OSTI ID:1716865

Ca4Ni4Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Ni and five Ge atoms. All Ca–Ni bond lengths are 3.07 Å. There are a spread of Ca–Ge bond distances ranging from 2.93–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four Ni and five Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.04 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.38 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.27 Å. There are two shorter (3.41 Å) and four longer (3.52 Å) Ca–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ca, one Ni, and three Ge atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to seven Ca and five Ni 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: 1716865
• Report Number(s): mp-1192309
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ge-Ni
Ca4Ni4Ge3
crystal structure