Materials Data on Ba8Bi4H2O by Materials Project

Abstract

Ba8Bi4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ba–Bi bond lengths are 3.73 Å. Both Ba–O bond lengths are 2.66 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to five Bi and one O atom. There are one shorter (3.69 Å) and four longer (3.81 Å) Ba–Bi bond lengths. The Ba–O bond length is 3.26 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to five Bi and one H atom. There are one shorter (3.58 Å) and four longer (3.83 Å) Ba–Bi bond lengths. The Ba–H bond length is 2.67 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent H atoms. All Ba–Bi bond lengths are 3.80 Å. All Ba–H bond lengths are 2.78 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. H is bonded to five Ba atoms to form a mixture of distorted edge and corner-sharing HBa5 trigonal bipyramids. O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.