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BaBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing BaBi12 cuboctahedra. All Ba–Bi bond lengths are 3.66 Å. Bi is bonded in a square co-planar geometry to four equivalent Ba atoms.
Ba5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ba–Bi bond lengths are 3.76 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five equivalent Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.25 Å. Bi is bonded in a 9-coordinate geometry to nine Ba atoms.
Ba4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ba is bonded to six equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.59 Å) and three longer (3.86 Å) Ba–Bi bond lengths. Bi is bonded to eight equivalent Ba atoms to form a mixture of distorted corner, edge, and face-sharing BiBa8 hexagonal bipyramids.
Ba11Bi10 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 to seven Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. There are a spread of Ba–Bi bond distances ranging from 3.56–4.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.81 Å) and four longer (4.04 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.59–3.88 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.41–4.23 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Ba and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.
Ba2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All Ba–Bi bond lengths are 3.74 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are one shorter (3.60 Å) and four longer (3.91 Å) Ba–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Ba atoms.
Ba2Bi3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.68–3.81 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent Ba and three Bi atoms. There are one shorter (3.26 Å) and two longer (3.38 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms.
Ba3BiBi is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Ba3Bi framework. In the Ba3Bi framework, Ba is bonded in a linear geometry to two equivalent Bi atoms. Both Ba–Bi bond lengths are 3.31 Å. Bi is bonded to six equivalent Ba atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.