Materials Data on Ca5Ni17Ge8 by Materials Project

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

DOI:https://doi.org/10.17188/1727815· OSTI ID:1727815

Ca5Ni17Ge8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to nine Ni and seven Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.99–3.27 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.38 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.32–3.49 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to twelve Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.31 Å. There are two shorter (3.11 Å) and four longer (3.22 Å) Ca–Ge bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ca, six Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.48 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.45–2.75 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.65 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ni bond lengths. There are one shorter (2.34 Å) and two longer (2.36 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to two Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.75 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.36 Å) and two longer (2.43 Å) Ni–Ge bond lengths. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. All Ni–Ge bond lengths are 2.34 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to three Ca, three Ni, and four Ge atoms. The Ni–Ni bond length is 2.48 Å. There are a spread of Ni–Ge bond distances ranging from 2.31–2.45 Å. In the ninth Ni site, Ni is bonded to four Ca, four equivalent Ni, and four Ge atoms to form distorted face-sharing NiCa4Ni4Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to four Ca and six Ni atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Ca and six 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: 1727815
• Report Number(s): mp-1193893
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ge-Ni
Ca5Ni17Ge8
crystal structure