DOI: 10.17188/1724936
title: Materials Data on Na4U3Te5O21 by Materials Project

description: Na4U3Te5O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two UO7 pentagonal bipyramids and edges with two UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.58 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two UO7 pentagonal bipyramids and edges with two UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two UO7 pentagonal bipyramids and edges with two UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two UO7 pentagonal bipyramids and edges with two UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two UO7 pentagonal bipyramids and edges with two UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two UO7 pentagonal bipyramids and edges with two UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. In the thirteenth Na1+ site, Na1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.22 Å) and one longer (2.25 Å) Na–O bond lengths. In the fifteenth Na1+ site, Na1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.22 Å) and one longer (2.25 Å) Na–O bond lengths. In the sixteenth Na1+ site, Na1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Na–O bond lengths. There are twelve inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.85–2.58 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.85–2.56 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.85–2.55 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.83–2.50 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.84–2.54 Å. In the sixth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of U–O bond distances ranging from 1.86–2.47 Å. In the seventh U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of U–O bond distances ranging from 1.86–2.46 Å. In the eighth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of U–O bond distances ranging from 1.86–2.48 Å. In the ninth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. In the tenth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. In the eleventh U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of U–O bond distances ranging from 1.86–2.45 Å. In the twelfth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.83–2.49 Å. There are twenty inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.55 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.59 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.54 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.60 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the seventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the eighth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.53 Å. In the ninth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.62 Å. In the tenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.62 Å. In the eleventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.92 Å) Te–O bond length. In the twelfth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.57 Å. In the thirteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. In the fourteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the nineteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the twentieth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are eighty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one U6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one U6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one U6+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one U6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and o