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Title: Materials Data on RbPr2Cl7 by Materials Project

Abstract

RbPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.20–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (3.36 Å) and two longer (3.60 Å) Rb–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.74–3.08 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.42 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded inmore » a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-1209859
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; RbPr2Cl7; Cl-Pr-Rb
OSTI Identifier:
1743834
DOI:
https://doi.org/10.17188/1743834

Citation Formats

The Materials Project. Materials Data on RbPr2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743834.
The Materials Project. Materials Data on RbPr2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1743834
The Materials Project. 2020. "Materials Data on RbPr2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1743834. https://www.osti.gov/servlets/purl/1743834. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1743834,
title = {Materials Data on RbPr2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {RbPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.20–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (3.36 Å) and two longer (3.60 Å) Rb–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.74–3.08 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.42 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Pr3+ atoms.},
doi = {10.17188/1743834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}