Materials Data on Tm5Zr3(Ni4As3)4 by Materials Project

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

DOI:https://doi.org/10.17188/1679663· OSTI ID:1679663

Tm5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Tm–Ni bond distances ranging from 3.02–3.33 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.20 Å) and three longer (3.24 Å) Tm–Ni bond lengths. All Tm–As bond lengths are 2.96 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.97 Å. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.33–2.42 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Tm and three equivalent As atoms. All Ni–As bond lengths are 2.25 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Tm and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Zr, 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: 1679663
• Report Number(s): mp-1195749
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ni-Tm-Zr
Tm5Zr3(Ni4As3)4
crystal structure