Materials Data on Ba5V5O14 by Materials Project

Abstract

Ba5V5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ba–O bond distances ranging from 2.88–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.24 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, 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 2.85–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.33 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ba–O bond distances ranging from 2.85–3.29 Å. There are ten inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of V–O bond distances ranging from 1.93–2.26 Å. In the second V+3.60+ site, V+3.60+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with three equivalent VO6 octahedra, corners with two equivalent VO5 square pyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.06 Å. In the fourth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.20 Å. In the fifth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share faces with six BaO12 cuboctahedra and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the sixth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO5 square pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the seventh V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO5 square pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the eighth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the ninth V+3.60+ site, V+3.60+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with three equivalent VO6 octahedra, corners with two equivalent VO5 square pyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of V–O bond distances ranging from 1.76–2.00 Å. In the tenth V+3.60+ site, V+3.60+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of V–O bond distances ranging from 1.85–2.20 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two V+3.60+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms.