Materials Data on BaPr2CoS5 by Materials Project
Abstract
BaPr2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.41 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-16451
- 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; BaPr2CoS5; Ba-Co-Pr-S
- OSTI Identifier:
- 1191868
- DOI:
- https://doi.org/10.17188/1191868
Citation Formats
The Materials Project. Materials Data on BaPr2CoS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191868.
The Materials Project. Materials Data on BaPr2CoS5 by Materials Project. United States. doi:https://doi.org/10.17188/1191868
The Materials Project. 2020.
"Materials Data on BaPr2CoS5 by Materials Project". United States. doi:https://doi.org/10.17188/1191868. https://www.osti.gov/servlets/purl/1191868. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1191868,
title = {Materials Data on BaPr2CoS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPr2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.41 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1191868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}