Materials Data on SrO2 by Materials Project

Abstract

SrO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded to eight O atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with four equivalent OSr4O square pyramids, edges with six equivalent SrO8 hexagonal bipyramids, and faces with two equivalent SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.81 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Sr and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to four equivalent Sr and one O atom to form distorted OSr4O square pyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with eight equivalent OSr4O square pyramids, and edges with two equivalent OSr4O square pyramids.