Materials Data on Nd6Si4Ni7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1684554· OSTI ID:1684554

Nd6Ni7Si4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to seven Ni and four Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.84–3.46 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.32 Å. In the second Nd site, Nd is bonded to eight Ni and four equivalent Si atoms to form a mixture of distorted face and edge-sharing NdSi4Ni8 cuboctahedra. There are a spread of Nd–Ni bond distances ranging from 2.97–3.39 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Nd–Si bond lengths. In the third Nd site, Nd is bonded in a 9-coordinate geometry to five Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.82–3.52 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Nd–Si bond lengths. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to six Ni and four Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.43 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.42 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Nd and two equivalent Si atoms. Both Ni–Si bond lengths are 2.64 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Nd, one Ni, and three Si atoms. The Ni–Ni bond length is 2.70 Å. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one Si atom. There are one shorter (2.52 Å) and one longer (2.59 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.44 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to four Nd, one Ni, and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.33–2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Nd and four Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Nd and four 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: 1684554
• Report Number(s): mp-1210820
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-Ni-Si
Nd6Si4Ni7
crystal structure