Materials Data on U16N25 by Materials Project

Abstract

U16N25 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent U+4.69+ sites. In the first U+4.69+ site, U+4.69+ is bonded to six N3- atoms to form distorted UN6 octahedra that share corners with four UN6 octahedra, corners with two equivalent UN7 pentagonal bipyramids, an edgeedge with one UN7 hexagonal pyramid, and edges with five UN6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of U–N bond distances ranging from 2.23–2.34 Å. In the second U+4.69+ site, U+4.69+ is bonded to six N3- atoms to form distorted UN6 octahedra that share corners with six UN6 octahedra, an edgeedge with one UN7 hexagonal pyramid, edges with three UN6 octahedra, and edges with two equivalent UN7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of U–N bond distances ranging from 2.24–2.32 Å. In the third U+4.69+ site, U+4.69+ is bonded to seven N3- atoms to form distorted UN7 hexagonal pyramids that share corners with three equivalent UN6 octahedra, edges with six UN6 octahedra, and edges with three equivalent UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of U–N bond distances ranging from 2.27–2.35 Å. In the fourth U+4.69+ site, U+4.69+ is bonded to six N3- atoms to form distorted UN6 octahedra that share a cornercorner with one UN7 hexagonal pyramid, corners with five UN6 octahedra, edges with four UN6 octahedra, and edges with two equivalent UN7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of U–N bond distances ranging from 2.22–2.34 Å. In the fifth U+4.69+ site, U+4.69+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share corners with three UN6 octahedra, an edgeedge with one UN7 hexagonal pyramid, edges with six UN6 octahedra, and edges with two equivalent UN7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of U–N bond distances ranging from 2.24–2.44 Å. In the sixth U+4.69+ site, U+4.69+ is bonded to six N3- atoms to form distorted UN6 octahedra that share corners with five UN6 octahedra, a cornercorner with one UN7 pentagonal bipyramid, edges with four UN6 octahedra, and edges with two equivalent UN7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of U–N bond distances ranging from 2.21–2.29 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the second N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the third N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fourth N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fifth N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the sixth N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the seventh N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the eighth N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the ninth N3- site, N3- is bonded to four U+4.69+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra.