Materials Data on NdTh9O20 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283097· OSTI ID:1283097

Th9NdO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.44 Å. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Th–O bond lengths. Nd is bonded in a body-centered cubic geometry to eight O atoms. All Nd–O bond lengths are 2.48 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the eighth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1283097
• Report Number(s): mp-676564
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-O-Th
NdTh9O20
crystal structure