Materials Data on Ba8Sb4H2O by Materials Project

Abstract

Ba8Sb4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.66 Å. Both Ba–O bond lengths are 2.63 Å. In the second Ba2+ site, Ba2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing BaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (3.61 Å) and four longer (3.78 Å) Ba–Sb bond lengths. The Ba–O bond length is 3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent H1- atoms. All Ba–Sb bond lengths are 3.74 Å. All Ba–H bond lengths are 2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Sb3- and one H1- atom. There are one shorter (3.50 Å) and four longer (3.80 Å) Ba–Sb bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. H1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing HBa5 trigonal bipyramids. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.