Materials Data on Ba10V10O29 by Materials Project

Abstract

Ba10V10O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ba–O bond distances ranging from 2.84–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.88–3.08 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–O bond distances ranging from 2.83–3.15 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.13 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. There are twenty inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the third V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.82–2.08 Å. In the sixth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the seventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the eighth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.24 Å. In the ninth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the tenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the eleventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. In the twelfth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the thirteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the fourteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 1.99–2.23 Å. In the fifteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the sixteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the seventeenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahe