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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2UCl6 by Materials Project

Na2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent UCl6 octahedra, an edgeedge with one UCl6 octahedra, and edges with three equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Na–Cl bond distances ranging from 2.83–2.94 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are three shorter (2.64 Å) and three longer (2.65 Å) U–Cl bond lengths. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share edges with six equivalent NaCl6 octahedra. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaU2Cl6 by Materials Project

NaU2Cl6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.85–2.93 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.87–2.92 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the second U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.88–3.09 Å. In the third U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the fourth U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.91–3.07 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the fourth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the fifth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the sixth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the seventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eighth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the ninth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the tenth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eleventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the twelfth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaU2Cl6 by Materials Project

NaU2Cl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.89–2.91 Å. U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.92–3.08 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra.

36 MATERIALS SCIENCE↗