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DOE OSTI2020

Materials Data on Sr2UO5 by Materials Project

Sr2UO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two UO6 octahedra, edges with three UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.98 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 1.99–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted corner-sharing OSr2U2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2UO4 by Materials Project

Sr2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.14 Å. U4+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.21 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Sr2+ and one U4+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent U4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5U3O14 by Materials Project

Sr5U3O14 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 1.96–2.15 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share a cornercorner with one OSr3U tetrahedra and corners with three equivalent OSr2U2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted OSr2U2 trigonal pyramids that share corners with three equivalent OSr3U tetrahedra and a cornercorner with one OSr2U2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of U–O bond distances ranging from 1.92–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.55 Å) and two longer (2.65 Å) Sr–O bond lengths. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (1.99 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3UO6 by Materials Project

Sr3UO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Sr–O bond distances ranging from 2.46–2.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of U–O bond distances ranging from 2.08–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4U2O9 by Materials Project

Sr4U2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of Sr–O bond distances ranging from 2.44–2.52 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Sr–O bond distances ranging from 2.48–2.52 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sr–O bond distances ranging from 2.46–2.50 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.12 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.17 Å. There are five inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three SrO6 octahedra and corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of U–O bond distances ranging from 2.06–2.33 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of U–O bond distances ranging from 2.16–2.24 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO6 octahedra and corners with five SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of U–O bond distances ranging from 2.09–2.38 Å. In the fourth U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are four shorter (2.11 Å) and two longer (2.33 Å) U–O bond lengths. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of U–O bond distances ranging from 2.09–2.36 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two U5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one U5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one U5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form distorted corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two U5+ atoms to form distorted corner-sharing OSr2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one U5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two U5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two U5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.79 Å. U6+ is bonded to six O2- atoms to form edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.20 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3U11O36 by Materials Project

Sr3U11O36 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sr–O bond distances ranging from 2.46–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, edges with two UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, corners with two equivalent SrO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of U–O bond distances ranging from 1.85–2.50 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one SrO7 hexagonal pyramid, corners with four UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of U–O bond distances ranging from 1.89–2.25 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of U–O bond distances ranging from 1.93–2.47 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with four UO7 pentagonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of U–O bond distances ranging from 1.97–2.31 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO7 hexagonal pyramids, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.85–2.49 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of U–O bond distances ranging from 2.00–2.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two U6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and two U6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two U6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5U5O18 by Materials Project

Sr5U5O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.90 Å. There are three inequivalent U+5.20+ sites. In the first U+5.20+ site, U+5.20+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent SrO7 pentagonal bipyramids and corners with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.03–2.23 Å. In the second U+5.20+ site, U+5.20+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 2.00–2.63 Å. In the third U+5.20+ site, U+5.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.01–2.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.20+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.20+ atoms. In the seventh O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU2O6 by Materials Project

SrU2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.49 Å. U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.22–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U5+ atoms to form a mixture of edge and corner-sharing OSrU3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent U5+ atoms to form a mixture of edge and corner-sharing OSr2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9U9O34 by Materials Project

Sr9U9O34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one UO7 pentagonal bipyramid and edges with two UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.88 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–2.63 Å. In the ninth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. There are nine inequivalent U+5.56+ sites. In the first U+5.56+ site, U+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. In the second U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.38 Å. In the third U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.70 Å. In the fourth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.37 Å. In the fifth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.44 Å. In the sixth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.68 Å. In the seventh U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.40 Å. In the eighth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and corners with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.00–2.33 Å. In the ninth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.34 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and three U+5.56+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eleventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the nineteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twentieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the twenty-third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the thirtieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirty-second O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.70 Å. U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.91–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5U5O19 by Materials Project

Sr5U5O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.90 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with two UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. There are five inequivalent U+5.60+ sites. In the first U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.63 Å. In the second U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.97–2.40 Å. In the third U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.39 Å. In the fourth U+5.60+ site, U+5.60+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and a cornercorner with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.32 Å. In the fifth U+5.60+ site, U+5.60+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.31 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with four OSr3U tetrahedra. In the sixth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSrU3 tetrahedra and edges with four OSr3U tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.60+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the twelfth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with eight OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.60+ atoms. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with thirteen OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with five OSr3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2U4O11 by Materials Project

Sr2U4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.52 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.60 Å. There are four inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.39 Å. In the second U+4.50+ site, U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.19–2.52 Å. In the third U+4.50+ site, U+4.50+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.50 Å. In the fourth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.21–2.40 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three U+4.50+ atoms to form distorted OSrU3 tetrahedra that share corners with fifteen OSrU3 tetrahedra and edges with six OU4 tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one U+4.50+ atom to form OSr3U tetrahedra that share corners with sixteen OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two U+4.50+ atoms to form OSr2U2 tetrahedra that share corners with thirteen OSr3U tetrahedra and edges with five OSrU3 tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+ and three U+4.50+ atoms to form a mixture of corner and edge-sharing OSrU3 tetrahedra. In the fifth O2- site, O2- is bonded to four U+4.50+ atoms to form distorted OU4 tetrahedra that share corners with sixteen OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the sixth O2- site, O2- is bonded to one Sr2+ and three U+4.50+ atoms to form a mixture of distorted corner and edge-sharing OSrU3 tetrahedra. In the seventh O2- site, O2- is bonded to one Sr2+ and three U+4.50+ atoms to form OSrU3 tetrahedra that share corners with twelve OSrU3 tetrahedra and edges with six OSr2U2 tetrahedra. In the eighth O2- site, O2- is bonded to four U+4.50+ atoms to form distorted OU4 tetrahedra that share corners with fifteen OSrU3 tetrahedra and edges with six OSr2U2 tetrahedra. In the ninth O2- site, O2- is bonded to one Sr2+ and three U+4.50+ atoms to form OSrU3 tetrahedra that share corners with fifteen OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Sr2+ and two U+4.50+ atoms to form distorted OSr2U2 tetrahedra that share corners with fourteen OSrU3 tetrahedra and edges with six OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to one Sr2+ and three U+4.50+ atoms to form a mixture of corner and edge-sharing OSrU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5U5O19 by Materials Project

Sr5U5O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.66 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sr–O bond distances ranging from 2.51–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.65 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.64 Å. There are five inequivalent U+5.60+ sites. In the first U+5.60+ site, U+5.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.36 Å. In the second U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.41 Å. In the third U+5.60+ site, U+5.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.42 Å. In the fourth U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.58 Å. In the fifth U+5.60+ site, U+5.60+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 2.05–2.20 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra, corners with three equivalent OSrU3 trigonal pyramids, and edges with five OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U+5.60+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with fourteen OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent U+5.60+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra, edges with three OSr3U tetrahedra, and edges with two equivalent OSrU3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with thirteen OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, and edges with six OSr3U tetrahedra. In the eleventh O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with ten OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 trigonal pyramids that share corners with seven OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, and edges with four OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with twelve OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, edges with five OSr3U tetrahedra, and an edgeedge with one OSrU3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with seven OSr3U tetrahedra, an edgeedge with one OSr3U tetrahedra, and an edgeedge with one OSrU3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U+5.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3U6O28 by Materials Project

Sr3U6O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.72 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.98 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.69 Å. There are six inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.23 Å. In the second U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.23 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.88–2.67 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.88–2.67 Å. In the fifth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.23 Å. In the sixth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.24 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sr and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and one U atom. In the seventh O site, O is bonded in a trigonal planar geometry to three U atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to three U atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to three U atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three U atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.32 Å) O–O bond length. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one O atom. The O–O bond length is 1.32 Å. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one O atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one U atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Sr and one U atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2U2O7 by Materials Project

Sr2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.01–2.63 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three U5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U5+ atoms.

36 MATERIALS SCIENCE↗