Materials Data on Dy5Zr3(Ni4As3)4 by Materials Project

Dataset · Thu Apr 18 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1726627· OSTI ID:1726627

Dy5Zr3(Ni4As3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Dy–Ni bond distances ranging from 3.05–3.33 Å. There are two shorter (2.97 Å) and four longer (3.03 Å) Dy–As bond lengths. In the second Dy site, Dy is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Dy–Ni bond distances ranging from 3.05–3.33 Å. There are two shorter (2.96 Å) and four longer (3.03 Å) Dy–As bond lengths. In the third Dy site, Dy is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are a spread of Dy–Ni bond distances ranging from 3.22–3.24 Å. There are two shorter (2.98 Å) and four longer (2.99 Å) Dy–As bond lengths. There are two inequivalent Zr sites. In the first Zr site, 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 2.81–2.99 Å. There are one shorter (2.63 Å) and four longer (2.80 Å) Zr–As bond lengths. In the second Zr site, 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 2.83–2.98 Å. There are one shorter (2.63 Å) and four longer (2.80 Å) Zr–As bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two Dy, two equivalent Zr, and four As atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Zr, and four As atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Dy, one Zr, and four As atoms. There are one shorter (2.35 Å) and three longer (2.42 Å) Ni–As bond lengths. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Dy, one Zr, and four As atoms. There are one shorter (2.36 Å) and three longer (2.42 Å) Ni–As bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Dy, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.35–2.43 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Dy, 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 seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Dy, 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 eighth Ni site, Ni is bonded in a 4-coordinate geometry to three Dy, 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 ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Dy and three As atoms. All Ni–As bond lengths are 2.27 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four Dy and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Dy and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Dy, two equivalent Zr, and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Dy, two equivalent Zr, and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Dy, two equivalent Zr, and five Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Dy, one Zr, and six Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to two equivalent Dy, one Zr, 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: 1726627
• Report Number(s): mp-1198172
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Dy-Ni-Zr
Dy5Zr3(Ni4As3)4
crystal structure