Materials Data on Zr9W4O3 by Materials Project

Abstract

Zr9W4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Zr–W bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.26 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Zr–W bond distances ranging from 3.07–3.17 Å. Both Zr–O bond lengths are 2.36 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. There are two shorter (2.72 Å) and two longer (2.88 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Zr and six equivalent W atoms to form WZr6W6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with two equivalent WZr6W6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with two equivalent WZr6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.