Materials Data on Ba4Bi2O by Materials Project

Abstract

Ba4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted linear geometry to four Bi and two equivalent O atoms. There are two shorter (3.73 Å) and two longer (3.76 Å) Ba–Bi bond lengths. Both Ba–O bond lengths are 2.70 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to five Bi and one O atom. There are one shorter (3.75 Å) and four longer (3.83 Å) Ba–Bi bond lengths. The Ba–O bond length is 2.79 Å. In the third Ba site, Ba is bonded to five Bi atoms to form a mixture of distorted corner and edge-sharing BaBi5 square pyramids. There are one shorter (3.50 Å) and four longer (3.87 Å) Ba–Bi bond lengths. 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. O is bonded to five Ba atoms to form corner-sharing OBa5 square pyramids.