DOE OSTI2020
Rb6U2W4O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.30 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.57 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.08 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.35 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.54 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.48 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.31 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.55 Å. There are four 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 UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.49 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 UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.48 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 UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.46 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 UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.50 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.78–1.84 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. In the seventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share edges with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–2.05 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom.