U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd2US5 by Materials Project
Abstract
UNd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.67–2.87 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Nd3+ atoms to form distorted SNd2U2 trigonal pyramids that share corners with six SNd4U square pyramids, corners with two equivalent SNd4U trigonal bipyramids, corners with six equivalent SNd2U2 trigonal pyramids, edges with three SNd4U square pyramids, edges with two equivalent SNd4U trigonal bipyramids, and an edgeedge with one SNd2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SNd4U trigonal bipyramids that share corners with six SNd4U square pyramids, corners with four equivalent SNd4U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with six SNd4U square pyramids, and edges with four equivalent SNd2U2 trigonal pyramids. In the third S2- site, S2- is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200551
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Nd2US5; Nd-S-U
- OSTI Identifier:
- 1680806
- DOI:
- https://doi.org/10.17188/1680806
Citation Formats
The Materials Project. Materials Data on Nd2US5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680806.
The Materials Project. Materials Data on Nd2US5 by Materials Project. United States. doi:https://doi.org/10.17188/1680806
The Materials Project. 2020.
"Materials Data on Nd2US5 by Materials Project". United States. doi:https://doi.org/10.17188/1680806. https://www.osti.gov/servlets/purl/1680806. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1680806,
title = {Materials Data on Nd2US5 by Materials Project},
author = {The Materials Project},
abstractNote = {UNd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.67–2.87 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Nd3+ atoms to form distorted SNd2U2 trigonal pyramids that share corners with six SNd4U square pyramids, corners with two equivalent SNd4U trigonal bipyramids, corners with six equivalent SNd2U2 trigonal pyramids, edges with three SNd4U square pyramids, edges with two equivalent SNd4U trigonal bipyramids, and an edgeedge with one SNd2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SNd4U trigonal bipyramids that share corners with six SNd4U square pyramids, corners with four equivalent SNd4U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with six SNd4U square pyramids, and edges with four equivalent SNd2U2 trigonal pyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form SNd4U square pyramids that share corners with four equivalent SNd4U square pyramids, corners with five equivalent SNd4U trigonal bipyramids, corners with eight equivalent SNd2U2 trigonal pyramids, edges with three SNd4U square pyramids, edges with two equivalent SNd4U trigonal bipyramids, edges with two equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SNd4U square pyramids that share corners with eight SNd4U square pyramids, a cornercorner with one SNd4U trigonal bipyramid, corners with four equivalent SNd2U2 trigonal pyramids, an edgeedge with one SNd4U square pyramid, edges with four equivalent SNd4U trigonal bipyramids, edges with four equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd4U square pyramid.},
doi = {10.17188/1680806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}