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DOE OSTI2020

Materials Data on UMoO6 by Materials Project

UO2MoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with four equivalent MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U6+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UMo5O16 by Materials Project

UMo5O16 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form corner-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.06–2.46 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UMoO5 by Materials Project

UMoO5 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.43 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U2MoO8 by Materials Project

U2MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.57 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the fourth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.04–2.57 Å. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the sixth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.57 Å. In the seventh U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the eighth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.56 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U(MoO4)2 by Materials Project

UMo2O8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.50 Å. In the second U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) U–O bond lengths. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.45 Å. In the fourth U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. All U–O bond lengths are 2.20 Å. In the fifth U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. All U–O bond lengths are 2.19 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one U4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U(MoO4)2 by Materials Project

UMo2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U(MoO5)12 by Materials Project

U(MoO4)12(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexaoxane molecules, six trioxirane molecules, and three U(MoO4)12 clusters. In each U(MoO4)12 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.40 Å) and six longer (2.51 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.32 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo and one O atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U2MoO8 by Materials Project

U2MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.03–2.59 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four UO6 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of U–O bond distances ranging from 2.07–2.20 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the fourth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of U–O bond distances ranging from 2.03–2.60 Å. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the sixth U5+ site, U5+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of U–O bond distances ranging from 2.03–2.60 Å. In the seventh U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO6 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the eighth U5+ site, U5+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.03–2.59 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UMo2O11 by Materials Project

UMo2O11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of six UMo2O11 sheets oriented in the (1, 0, 0) direction. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.79–2.50 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.32 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one U and two equivalent Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent Mo atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U(MoO4)2 by Materials Project

36 MATERIALS SCIENCE↗