Materials Data on Zr8As5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1748598· OSTI ID:1748598

Zr8As5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seventeen 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 (2.77 Å) and two longer (2.81 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate 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 to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.90 Å. In the fifth 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 2.74–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.73 Å) and one longer (2.79 Å) Zr–As bond lengths. In the seventh 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 2.77–2.91 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.72 Å) and one longer (2.85 Å) Zr–As bond lengths. In the tenth 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 2.72–2.96 Å. In the eleventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.83 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.84 Å. In the thirteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.78 Å. In the fifteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Zr–As bond lengths. In the sixteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Zr–As bond lengths. In the seventeenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.93–3.10 Å. There are ten 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, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fourth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the tenth 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: 1748598
• Report Number(s): mp-1215428
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Zr
Zr8As5
crystal structure