Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Materials Data on Nd2Th3O9 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1737072· OSTI ID:1737072
Th3Nd2O9 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.49 Å) Th–O bond lengths. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form ONd2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five ONd2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six ONd2Th2 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:
1737072
Report Number(s):
mp-1173423
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on Nd2Th8O19 by Materials Project
Dataset · Thu Apr 30 00:00:00 EDT 2020 · OSTI ID:1283090
Materials Data on Y2Th8O19 by Materials Project
Dataset · Thu Sep 03 00:00:00 EDT 2020 · OSTI ID:1758316
Materials Data on Sm2Th8O19 by Materials Project
Dataset · Wed Jul 15 00:00:00 EDT 2020 · OSTI ID:1283120

Related Subjects

36 MATERIALS SCIENCE
Nd-O-Th
Nd2Th3O9
crystal structure