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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5Tl2 by Materials Project

Li5Tl2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Li5Tl2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Tl atoms. There are six shorter (2.90 Å) and two longer (2.98 Å) Li–Li bond lengths. All Li–Tl bond lengths are 3.32 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Tl atoms. All Li–Tl bond lengths are 2.95 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing LiLi3Tl4 tetrahedra. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–Tl bond lengths. Tl is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Tl by Materials Project

Li3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Tl4 tetrahedra. All Li–Li bond lengths are 2.89 Å. All Li–Tl bond lengths are 2.89 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Tl atoms. All Li–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTl by Materials Project

LiTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.01 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTl3 by Materials Project

LiTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tl atoms to form LiTl12 cuboctahedra that share corners with twelve equivalent LiTl12 cuboctahedra, edges with twenty-four equivalent TlLi4Tl8 cuboctahedra, faces with six equivalent LiTl12 cuboctahedra, and faces with twelve equivalent TlLi4Tl8 cuboctahedra. All Li–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Li and eight equivalent Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with fourteen equivalent TlLi4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Tl by Materials Project

Li2Tl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Tl sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Tl atoms to form a mixture of distorted edge and corner-sharing LiTl4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.87 Å) Li–Tl bond lengths. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.99 Å. Tl is bonded in a 6-coordinate geometry to six Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTl3 by Materials Project

LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tl atoms to form LiTl12 cuboctahedra that share corners with four equivalent LiTl12 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with eight equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.44 Å) Li–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Li and eight Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with eight equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with ten equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.44 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗