Materials Data on ZrSiO by Materials Project

Abstract

ZrSiO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to four equivalent Si and five equivalent O atoms. All Zr–Si bond lengths are 2.81 Å. There are one shorter (2.23 Å) and four longer (2.42 Å) Zr–O bond lengths. Si is bonded to four equivalent Zr and four equivalent Si atoms to form distorted SiZr4Si4 hexagonal bipyramids that share corners with four equivalent SiZr4Si4 hexagonal bipyramids, corners with twelve equivalent OZr5 trigonal bipyramids, edges with four equivalent SiZr4Si4 hexagonal bipyramids, edges with four equivalent OZr5 trigonal bipyramids, and faces with four equivalent SiZr4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.35 Å. O is bonded to five equivalent Zr atoms to form distorted OZr5 trigonal bipyramids that share corners with twelve equivalent SiZr4Si4 hexagonal bipyramids, corners with four equivalent OZr5 trigonal bipyramids, edges with four equivalent SiZr4Si4 hexagonal bipyramids, and edges with eight equivalent OZr5 trigonal bipyramids.