skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pr8C8Cl5 by Materials Project

Abstract

Pr8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+2.38- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.24 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.40–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.60–2.82 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.34 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.69 Å. There are one shorter (3.06 Å) and one longer (3.24 Å) Pr–Cl bond lengths.more » There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. The C–C bond length is 1.34 Å. In the second C+2.38- site, C+2.38- is bonded to five Pr3+ and one C+2.38- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-1196511
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pr8C8Cl5; C-Cl-Pr
OSTI Identifier:
1685728
DOI:
https://doi.org/10.17188/1685728

Citation Formats

The Materials Project. Materials Data on Pr8C8Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685728.
The Materials Project. Materials Data on Pr8C8Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1685728
The Materials Project. 2020. "Materials Data on Pr8C8Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1685728. https://www.osti.gov/servlets/purl/1685728. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685728,
title = {Materials Data on Pr8C8Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+2.38- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.24 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.40–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.60–2.82 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.34 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.69 Å. There are one shorter (3.06 Å) and one longer (3.24 Å) Pr–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. The C–C bond length is 1.34 Å. In the second C+2.38- site, C+2.38- is bonded to five Pr3+ and one C+2.38- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.},
doi = {10.17188/1685728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}