Materials Data on Ca(PrS2)2 by Materials Project
Abstract
CaPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.11 Å) Ca–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-34185
- 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; Ca(PrS2)2; Ca-Pr-S
- OSTI Identifier:
- 1206737
- DOI:
- https://doi.org/10.17188/1206737
Citation Formats
The Materials Project. Materials Data on Ca(PrS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206737.
The Materials Project. Materials Data on Ca(PrS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1206737
The Materials Project. 2020.
"Materials Data on Ca(PrS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1206737. https://www.osti.gov/servlets/purl/1206737. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206737,
title = {Materials Data on Ca(PrS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.11 Å) Ca–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.},
doi = {10.17188/1206737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}