U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(NdS2)2 by Materials Project
Abstract
Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.42 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.39 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form edge-sharing NdS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.77–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form distorted SBa2Nd4 octahedra that share corners with four equivalent SBa2Nd3 square pyramids, edges with four equivalent SBa2Nd4 octahedra, and a faceface with one SBa2Nd3 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-866306
- 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; Ba(NdS2)2; Ba-Nd-S
- OSTI Identifier:
- 1311549
- DOI:
- https://doi.org/10.17188/1311549
Citation Formats
The Materials Project. Materials Data on Ba(NdS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311549.
The Materials Project. Materials Data on Ba(NdS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1311549
The Materials Project. 2020.
"Materials Data on Ba(NdS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1311549. https://www.osti.gov/servlets/purl/1311549. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1311549,
title = {Materials Data on Ba(NdS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.42 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.39 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form edge-sharing NdS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.77–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form distorted SBa2Nd4 octahedra that share corners with four equivalent SBa2Nd3 square pyramids, edges with four equivalent SBa2Nd4 octahedra, and a faceface with one SBa2Nd3 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form distorted SBa2Nd3 square pyramids that share corners with four equivalent SBa2Nd4 octahedra, edges with four equivalent SBa2Nd3 square pyramids, and a faceface with one SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 56–62°.},
doi = {10.17188/1311549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}