DOI: 10.17188/1261765
title: Materials Data on Na11U5O16 by Materials Project

description: Na11U5O16 is Caswellsilverite-like structured and crystallizes in the cubic P4_232 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent UO6 octahedra, edges with three UO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.60 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.42 Å) and four longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four NaO6 octahedra, edges with four UO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Na–O bond distances ranging from 2.27–2.66 Å. There are six inequivalent U+4.20+ sites. In the first U+4.20+ site, U+4.20+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three UO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All U–O bond lengths are 2.27 Å. In the second U+4.20+ site, U+4.20+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.20 Å) and two longer (2.42 Å) U–O bond lengths. In the third U+4.20+ site, U+4.20+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.20 Å) and two longer (2.42 Å) U–O bond lengths. In the fourth U+4.20+ site, U+4.20+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.20 Å) and two longer (2.42 Å) U–O bond lengths. In the fifth U+4.20+ site, U+4.20+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.20 Å) and two longer (2.42 Å) U–O bond lengths. In the sixth U+4.20+ site, U+4.20+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.20 Å) and two longer (2.42 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two U+4.20+ atoms to form ONa4U2 octahedra that share corners with six ONa6 octahedra and edges with twelve equivalent ONa4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Na1+ and two U+4.20+ atoms to form a mixture of distorted edge and corner-sharing ONa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–18°.