Materials Data on Y5Zr3(Ni4As3)4 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655013· OSTI ID:1655013

Y5Zr3(Ni4As3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Y–Ni bond distances ranging from 3.04–3.33 Å. There are two shorter (2.96 Å) and four longer (3.02 Å) Y–As bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Y–Ni bond distances ranging from 3.04–3.33 Å. There are two shorter (2.97 Å) and four longer (3.02 Å) Y–As bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are six shorter (3.22 Å) and three longer (3.23 Å) Y–Ni bond lengths. All Y–As bond lengths are 2.98 Å. 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 (2.79 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 2.80–2.99 Å. There are one shorter (2.63 Å) and four longer (2.79 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 Y, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.35–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.51 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Y 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 Y and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Y and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, one Zr, and six Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to two equivalent Y, 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: 1655013
• Report Number(s): mp-1203300
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ni-Y-Zr
Y5Zr3(Ni4As3)4
crystal structure