Materials Data on Ba25(Bi5O18)3 by Materials Project

Abstract

Ba25(Bi5O18)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.45 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.24 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.29 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 3.02–3.24 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.42 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. In the eleventh Ba site, Ba is bonded in a distorted pentagonal planar geometry to five O atoms. There are three shorter (2.52 Å) and two longer (2.67 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.56 Å) and one longer (2.60 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. In the sixteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.87 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.74 Å. In the nineteenth Ba site, Ba is bonded to five O atoms to form BaO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–O bond distances ranging from 2.44–2.59 Å. In the twentieth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the twenty-first Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the twenty-second Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.52–2.60 Å. In the twenty-third Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.80 Å. In the twenty-fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the twenty-fifth Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.48–2.67 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.18–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Bi–O bond distances ranging from 2.25–2.34 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the fifth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–O bond distances ranging from 2.17–2.21 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the seventh Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the tenth Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.15 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.01–2.16 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ba and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the eighth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Bi atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventeenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Ba and two Bi atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three Ba and two Bi atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-first O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to five Ba and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-fifth O site, O is bonded in a see-saw-like geometry to two Ba and two Bi atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Ba and one Bi atom. In the twenty-seventh O site, O is bonded in a 6-coordinate g