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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3U3Si2O13 by Materials Project

K3U3Si2O13 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.35 Å. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of U–O bond distances ranging from 2.12–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one U5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KUSi2O7 by Materials Project

KUSi2O7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.04–3.40 Å. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.19 Å) U–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one U5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KUSiO7 by Materials Project

KUSiO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one U, and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Si, and one O atom. The O–O bond length is 1.95 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U(Si2O5)3 by Materials Project

K2U(Si2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.46 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.46 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.21–2.30 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one U4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U(Si2O5)3 by Materials Project

K2U(Si2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.32 Å. In the second 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 2.72–3.28 Å. In the third 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 2.88–3.41 Å. In the fourth K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with six SiO4 tetrahedra, edges with two equivalent UO6 octahedra, and edges with three SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.93–3.33 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.22–2.32 Å. In the second U4+ site, U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.24–2.34 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one UO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, a cornercorner with one UO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one UO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one UO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one UO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one U4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one U4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U4+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗