Materials Data on Zr14As9 by Materials Project

Abstract

Zr14As9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.85 Å) and two longer (2.90 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent As atoms. All Zr–As bond lengths are 2.78 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.64–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are two shorter (2.78 Å) and three longer (2.79 Å) Zr–As bond lengths. 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 2.80–3.12 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.67–2.86 Å. 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 2.78–3.02 Å. In the eighth 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 2.78–2.84 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.65–2.81 Å. In the tenth 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 2.78–2.95 Å. In the eleventh 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 2.71–2.80 Å. In the twelfth 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 2.75–2.79 Å. In the thirteenth 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 2.75–3.21 Å. In the fourteenth 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 2.75–2.82 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are three shorter (2.67 Å) and two longer (2.81 Å) Zr–As bond lengths. There are nine inequivalent As sites. In the first As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth As site, As is bonded to seven Zr atoms to form distorted edge-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 in a 8-coordinate geometry to eight Zr atoms. In the seventh As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.