Materials Data on Ba8CaY2U4O24 by Materials Project
Ba8CaU4Y2O24 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.29 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.30 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.39 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.30 Å) and two longer (2.33 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.31 Å) and two longer (2.33 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.29 Å) and two longer (2.31 Å) Ca–O bond lengths. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.01–2.14 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of U–O bond distances ranging from 2.02–2.13 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.03 Å) and four longer (2.12 Å) U–O bond lengths. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.02 Å) and four longer (2.13 Å) U–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Y–O bond distances ranging from 2.24–2.26 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom.