U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd2ThS5 by Materials Project
Abstract
ThNd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.73–2.91 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.11 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form distorted SNd2Th2 trigonal pyramids that share corners with six SNd4Th square pyramids, corners with two equivalent SNd4Th trigonal bipyramids, corners with six equivalent SNd2Th2 trigonal pyramids, edges with three SNd4Th square pyramids, edges with two equivalent SNd4Th trigonal bipyramids, and an edgeedge with one SNd2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form distorted SNd4Th trigonal bipyramids that share corners with six SNd4Th square pyramids, corners with four equivalent SNd4Th trigonal bipyramids, corners with four equivalent SNd2Th2 trigonal pyramids, edges with six SNd4Th square pyramids, and edges with four equivalent SNd2Th2 trigonal pyramids. In the third S2- site, S2- is bonded tomore »
- Publication Date:
- Other Number(s):
- mp-1198956
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Nd-S-Th; Nd2ThS5; crystal structure
- OSTI Identifier:
- 1723989
- DOI:
- https://doi.org/10.17188/1723989
Citation Formats
Materials Data on Nd2ThS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723989.
Materials Data on Nd2ThS5 by Materials Project. United States. doi:https://doi.org/10.17188/1723989
2020.
"Materials Data on Nd2ThS5 by Materials Project". United States. doi:https://doi.org/10.17188/1723989. https://www.osti.gov/servlets/purl/1723989. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1723989,
title = {Materials Data on Nd2ThS5 by Materials Project},
abstractNote = {ThNd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.73–2.91 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.11 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form distorted SNd2Th2 trigonal pyramids that share corners with six SNd4Th square pyramids, corners with two equivalent SNd4Th trigonal bipyramids, corners with six equivalent SNd2Th2 trigonal pyramids, edges with three SNd4Th square pyramids, edges with two equivalent SNd4Th trigonal bipyramids, and an edgeedge with one SNd2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form distorted SNd4Th trigonal bipyramids that share corners with six SNd4Th square pyramids, corners with four equivalent SNd4Th trigonal bipyramids, corners with four equivalent SNd2Th2 trigonal pyramids, edges with six SNd4Th square pyramids, and edges with four equivalent SNd2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form SNd4Th square pyramids that share corners with four equivalent SNd4Th square pyramids, corners with five equivalent SNd4Th trigonal bipyramids, corners with eight equivalent SNd2Th2 trigonal pyramids, edges with three SNd4Th square pyramids, edges with two equivalent SNd4Th trigonal bipyramids, edges with two equivalent SNd2Th2 trigonal pyramids, and a faceface with one SNd4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form distorted SNd4Th square pyramids that share corners with eight SNd4Th square pyramids, a cornercorner with one SNd4Th trigonal bipyramid, corners with four equivalent SNd2Th2 trigonal pyramids, an edgeedge with one SNd4Th square pyramid, edges with four equivalent SNd4Th trigonal bipyramids, edges with four equivalent SNd2Th2 trigonal pyramids, and a faceface with one SNd4Th square pyramid.},
doi = {10.17188/1723989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}