Materials Data on Zr7As4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1684427· OSTI ID:1684427

Zr7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.72 Å) and two longer (2.95 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.33 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.68–2.81 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.20 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.80 Å. In the eighth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.10 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr 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: 1684427
• Report Number(s): mp-1191610
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Zr
Zr7As4
crystal structure