Materials Data on Nd6Si3Ni2 by Materials Project

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

DOI:https://doi.org/10.17188/1697433· OSTI ID:1697433

Nd6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Nd–Ni bond lengths are 2.97 Å. There are two shorter (3.10 Å) and one longer (3.14 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.97 Å) and one longer (3.01 Å) Nd–Ni bond lengths. Both Nd–Si bond lengths are 3.14 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.95 Å) and one longer (3.06 Å) Nd–Ni bond lengths. Both Nd–Si bond lengths are 3.14 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.97 Å) and two longer (3.09 Å) Nd–Ni bond lengths. The Nd–Si bond length is 3.12 Å. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.98 Å) and two longer (3.06 Å) Nd–Ni bond lengths. The Nd–Si bond length is 3.13 Å. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Nd–Ni bond lengths are 2.97 Å. All Nd–Si bond lengths are 3.11 Å. In the seventh Nd site, Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.21 Å. In the eighth Nd site, Nd is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Nd–Ni bond length is 3.14 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.25 Å. In the ninth Nd site, Nd is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Nd–Ni bond length is 3.10 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.24 Å. In the tenth Nd site, Nd is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Nd–Ni bond lengths are 3.30 Å. There are three shorter (3.09 Å) and two longer (3.16 Å) Nd–Si bond lengths. In the eleventh Nd site, Nd is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Nd–Ni bond lengths are 3.19 Å. There are a spread of Nd–Si bond distances ranging from 3.09–3.26 Å. In the twelfth Nd site, Nd is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.10 Å) and two longer (3.27 Å) Nd–Ni bond lengths. There are two shorter (3.02 Å) and one longer (3.18 Å) Nd–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Nd and two equivalent Ni atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ni–Si bond length is 2.42 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ni–Si bond length is 2.43 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Nd and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Nd, two Ni, and one Si atom. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom.

• 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: 1697433
• Report Number(s): mp-1220745
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-Ni-Si
Nd6Si3Ni2
crystal structure