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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2UH6C2SO13 by Materials Project

K2UC2H6SO13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.21 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.69–3.20 Å. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbUSO6F by Materials Project

RbUSO6F crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three 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 2.97–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.93–3.19 Å. The Rb–F bond length is 3.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.34 Å. There are one shorter (3.18 Å) and one longer (3.23 Å) Rb–F bond lengths. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to five O2- and two F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two UO5F2 pentagonal bipyramids and corners with three SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.41 Å. Both U–F bond lengths are 2.35 Å. In the second U6+ site, U6+ is bonded to five O2- and two F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two UO5F2 pentagonal bipyramids and corners with three SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.43 Å. Both U–F bond lengths are 2.34 Å. In the third U6+ site, U6+ is bonded to five O2- and two F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two UO5F2 pentagonal bipyramids and corners with three SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.44 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) U–F bond lengths. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U6+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U6+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two U6+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two U6+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two U6+ atoms.

36 MATERIALS SCIENCE↗