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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaTb3 by Materials Project

Tb3La is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to eight equivalent Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with fourteen TbLa4Tb8 cuboctahedra, edges with six equivalent LaTb12 cuboctahedra, edges with twelve equivalent TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with sixteen TbLa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.58–3.70 Å. There are two shorter (3.61 Å) and two longer (3.66 Å) Tb–La bond lengths. In the second Tb site, Tb is bonded to eight Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with fourteen TbLa4Tb8 cuboctahedra, edges with six equivalent LaTb12 cuboctahedra, edges with twelve TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with sixteen TbLa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.58–3.70 Å. There are two shorter (3.61 Å) and two longer (3.66 Å) Tb–La bond lengths. In the third Tb site, Tb is bonded to eight equivalent Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with fourteen TbLa4Tb8 cuboctahedra, edges with six equivalent LaTb12 cuboctahedra, edges with twelve equivalent TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with sixteen TbLa4Tb8 cuboctahedra. There are two shorter (3.61 Å) and two longer (3.66 Å) Tb–La bond lengths. La is bonded to twelve Tb atoms to form LaTb12 cuboctahedra that share corners with six equivalent LaTb12 cuboctahedra, corners with twelve TbLa4Tb8 cuboctahedra, edges with eighteen TbLa4Tb8 cuboctahedra, faces with eight equivalent LaTb12 cuboctahedra, and faces with twelve TbLa4Tb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTb3 by Materials Project

Tb3La is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with twelve equivalent TbLa4Tb8 cuboctahedra, edges with eight equivalent LaTb12 cuboctahedra, edges with sixteen TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with fourteen TbLa4Tb8 cuboctahedra. There are four shorter (3.62 Å) and four longer (3.63 Å) Tb–Tb bond lengths. All Tb–La bond lengths are 3.62 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent TbLa4Tb8 cuboctahedra, corners with eight equivalent LaTb12 cuboctahedra, edges with twenty-four TbLa4Tb8 cuboctahedra, faces with six equivalent LaTb12 cuboctahedra, and faces with twelve TbLa4Tb8 cuboctahedra. All Tb–La bond lengths are 3.63 Å. La is bonded to twelve Tb atoms to form LaTb12 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with eight equivalent TbLa4Tb8 cuboctahedra, edges with eight equivalent LaTb12 cuboctahedra, edges with sixteen equivalent TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with fourteen TbLa4Tb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTb3(Mo2O7)2 by Materials Project

Tb3La(Mo2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.54 Å. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent MoO6 octahedra. There are two shorter (2.33 Å) and six longer (2.57 Å) La–O bond lengths. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mo–O bond lengths are 2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.03 Å) and four longer (2.07 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tb3+ and one La3+ atom to form a mixture of edge and corner-sharing OLaTb3 tetrahedra. In the second O2- site, O2- is bonded to one Tb3+, one La3+, and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OLaTbMo2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗