U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsPr(CO3)2 by Materials Project
Abstract
CsPr(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.57 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-18698
- 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; CsPr(CO3)2; C-Cs-O-Pr
- OSTI Identifier:
- 1193350
- DOI:
- https://doi.org/10.17188/1193350
Citation Formats
The Materials Project. Materials Data on CsPr(CO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193350.
The Materials Project. Materials Data on CsPr(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193350
The Materials Project. 2020.
"Materials Data on CsPr(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193350. https://www.osti.gov/servlets/purl/1193350. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1193350,
title = {Materials Data on CsPr(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPr(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.57 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Pr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Pr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pr3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pr3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom.},
doi = {10.17188/1193350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}