DOI: 10.17188/1739225
title: Materials Data on LaPu3 by Materials Project

description: Pu3La is beta Cu3Ti-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four La atoms to form distorted PuLa4Pu8 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with fourteen PuLa4Pu8 cuboctahedra, edges with six LaPu12 cuboctahedra, edges with twelve PuLa4Pu8 cuboctahedra, faces with four LaPu12 cuboctahedra, and faces with sixteen PuLa4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.20–3.73 Å. There are a spread of Pu–La bond distances ranging from 3.29–3.47 Å. In the second Pu site, Pu is bonded to eight Pu and four La atoms to form distorted PuLa4Pu8 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with fourteen PuLa4Pu8 cuboctahedra, edges with six LaPu12 cuboctahedra, edges with twelve PuLa4Pu8 cuboctahedra, faces with four LaPu12 cuboctahedra, and faces with sixteen PuLa4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.21–3.67 Å. There are a spread of Pu–La bond distances ranging from 3.37–3.56 Å. In the third Pu site, Pu is bonded to eight Pu and four La atoms to form distorted PuLa4Pu8 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with fourteen PuLa4Pu8 cuboctahedra, edges with six LaPu12 cuboctahedra, edges with twelve PuLa4Pu8 cuboctahedra, faces with four LaPu12 cuboctahedra, and faces with sixteen PuLa4Pu8 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.35 Å) Pu–Pu bond lengths. There are a spread of Pu–La bond distances ranging from 3.36–3.63 Å. In the fourth Pu site, Pu is bonded to eight Pu and four La atoms to form distorted PuLa4Pu8 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with fourteen PuLa4Pu8 cuboctahedra, edges with six LaPu12 cuboctahedra, edges with twelve PuLa4Pu8 cuboctahedra, faces with four LaPu12 cuboctahedra, and faces with sixteen PuLa4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.41–3.55 Å. There are a spread of Pu–La bond distances ranging from 3.32–3.49 Å. In the fifth Pu site, Pu is bonded to eight Pu and four La atoms to form distorted PuLa4Pu8 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with fourteen PuLa4Pu8 cuboctahedra, edges with six LaPu12 cuboctahedra, edges with twelve PuLa4Pu8 cuboctahedra, faces with four LaPu12 cuboctahedra, and faces with sixteen PuLa4Pu8 cuboctahedra. There are one shorter (3.19 Å) and one longer (3.68 Å) Pu–Pu bond lengths. There are a spread of Pu–La bond distances ranging from 3.42–3.51 Å. In the sixth Pu site, Pu is bonded to eight Pu and four La atoms to form distorted PuLa4Pu8 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with fourteen PuLa4Pu8 cuboctahedra, edges with six LaPu12 cuboctahedra, edges with twelve PuLa4Pu8 cuboctahedra, faces with four LaPu12 cuboctahedra, and faces with sixteen PuLa4Pu8 cuboctahedra. There are a spread of Pu–La bond distances ranging from 3.41–3.52 Å. There are two inequivalent La sites. In the first La site, La is bonded to twelve Pu atoms to form LaPu12 cuboctahedra that share corners with six equivalent LaPu12 cuboctahedra, corners with twelve PuLa4Pu8 cuboctahedra, edges with eighteen PuLa4Pu8 cuboctahedra, faces with eight LaPu12 cuboctahedra, and faces with twelve PuLa4Pu8 cuboctahedra. In the second La site, La is bonded to twelve Pu atoms to form LaPu12 cuboctahedra that share corners with six equivalent LaPu12 cuboctahedra, corners with twelve PuLa4Pu8 cuboctahedra, edges with eighteen PuLa4Pu8 cuboctahedra, faces with eight LaPu12 cuboctahedra, and faces with twelve PuLa4Pu8 cuboctahedra.