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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaTl3(SO3)2 by Materials Project

NaTl3(SO3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. There are two inequivalent Tl+2.33+ sites. In the first Tl+2.33+ site, Tl+2.33+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (3.02 Å) and three longer (3.11 Å) Tl–O bond lengths. In the second Tl+2.33+ site, Tl+2.33+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.97 Å. S2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. O2- is bonded in a 2-coordinate geometry to one Na1+, four Tl+2.33+, and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl3 by Materials Project

NaTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Tl atoms to form NaTl12 cuboctahedra that share corners with four equivalent NaTl12 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with sixteen equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with eight equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.49 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Na and eight Tl atoms to form distorted TlNa4Tl8 cuboctahedra that share corners with twelve equivalent TlNa4Tl8 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with eight equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with ten equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.49 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗