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DOE OSTI2020

Materials Data on TbNp3 by Materials Project

Np3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Tb atoms to form NpTb4Np8 cuboctahedra that share corners with twelve equivalent NpTb4Np8 cuboctahedra, edges with eight equivalent TbNp12 cuboctahedra, edges with sixteen NpTb4Np8 cuboctahedra, faces with four equivalent TbNp12 cuboctahedra, and faces with fourteen NpTb4Np8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.25 Å) Np–Np bond lengths. All Np–Tb bond lengths are 3.25 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Tb atoms to form NpTb4Np8 cuboctahedra that share corners with four equivalent NpTb4Np8 cuboctahedra, corners with eight equivalent TbNp12 cuboctahedra, edges with twenty-four NpTb4Np8 cuboctahedra, faces with six equivalent TbNp12 cuboctahedra, and faces with twelve NpTb4Np8 cuboctahedra. All Np–Tb bond lengths are 3.24 Å. Tb is bonded to twelve Np atoms to form TbNp12 cuboctahedra that share corners with four equivalent TbNp12 cuboctahedra, corners with eight equivalent NpTb4Np8 cuboctahedra, edges with eight equivalent TbNp12 cuboctahedra, edges with sixteen equivalent NpTb4Np8 cuboctahedra, faces with four equivalent TbNp12 cuboctahedra, and faces with fourteen NpTb4Np8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb3Np by Materials Project

NpTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded to twelve equivalent Tb atoms to form NpTb12 cuboctahedra that share corners with six equivalent NpTb12 cuboctahedra, corners with twelve equivalent TbTb8Np4 cuboctahedra, edges with eighteen equivalent TbTb8Np4 cuboctahedra, faces with eight equivalent NpTb12 cuboctahedra, and faces with twelve equivalent TbTb8Np4 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.51 Å) Np–Tb bond lengths. Tb is bonded to four equivalent Np and eight equivalent Tb atoms to form distorted TbTb8Np4 cuboctahedra that share corners with four equivalent NpTb12 cuboctahedra, corners with fourteen equivalent TbTb8Np4 cuboctahedra, edges with six equivalent NpTb12 cuboctahedra, edges with twelve equivalent TbTb8Np4 cuboctahedra, faces with four equivalent NpTb12 cuboctahedra, and faces with sixteen equivalent TbTb8Np4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.45–3.56 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb3Np by Materials Project

NpTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Tb atoms to form NpTb12 cuboctahedra that share corners with twelve equivalent NpTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Np4 cuboctahedra, faces with six equivalent NpTb12 cuboctahedra, and faces with twelve equivalent TbTb8Np4 cuboctahedra. All Np–Tb bond lengths are 3.49 Å. Tb is bonded to four equivalent Np and eight equivalent Tb atoms to form TbTb8Np4 cuboctahedra that share corners with twelve equivalent TbTb8Np4 cuboctahedra, edges with eight equivalent NpTb12 cuboctahedra, edges with sixteen equivalent TbTb8Np4 cuboctahedra, faces with four equivalent NpTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Np4 cuboctahedra. All Tb–Tb bond lengths are 3.49 Å.

36 MATERIALS SCIENCE↗