Materials Data on Er5Zr3(Ni4As3)4 by Materials Project

Dataset · Wed May 10 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1275271· OSTI ID:1275271

Er5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to ten Ni and six As atoms. There are a spread of Er–Ni bond distances ranging from 3.05–3.32 Å. There are two shorter (2.93 Å) and four longer (3.02 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. All Er–Ni bond lengths are 3.21 Å. All Er–As bond lengths are 2.97 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 2.81–2.97 Å. There are one shorter (2.65 Å) and four longer (2.79 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 three Er, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.52 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Zr, and four As atoms. There are two shorter (2.32 Å) and two longer (2.43 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Er, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.33–2.44 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Er and three equivalent As atoms. All Ni–As bond lengths are 2.26 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four equivalent Er and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Er, one Zr, and six Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Er, 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: 1275271
• Report Number(s): mp-569804
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Er-Ni-Zr
Er5Zr3(Ni4As3)4
crystal structure