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Title: Materials Data on Pr8(BCl)7 by Materials Project

Abstract

Pr8(BCl)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.61–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.26 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.62–3.00 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.26 Å. In the third Pr+3.50+ site, Pr+3.50+ is bonded to one B3- and five Cl1- atoms to form distorted PrBCl5 pentagonal pyramids that share corners with two BPr4B3 pentagonal bipyramids and an edgeedge with one PrBCl5 pentagonal pyramid. The Pr–B bond length is 2.66 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fourth Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to one B3- and five Cl1- atoms. The Pr–B bond length is 2.49 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In themore » fifth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.94 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.28 Å. In the sixth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to six B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.71–2.74 Å. There are one shorter (2.97 Å) and two longer (3.06 Å) Pr–Cl bond lengths. In the seventh Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to eight B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.70–3.06 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Pr–Cl bond lengths. In the eighth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.35 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 5-coordinate geometry to six Pr+3.50+ and three B3- atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Pr+3.50+ and three B3- atoms. There is one shorter (1.68 Å) and one longer (1.90 Å) B–B bond length. In the third B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There is one shorter (1.64 Å) and one longer (1.74 Å) B–B bond length. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to five Pr+3.50+ and two B3- atoms. The B–B bond length is 1.74 Å. In the fifth B3- site, B3- is bonded to five Pr+3.50+ and one B3- atom to form edge-sharing BPr5B octahedra. The B–B bond length is 1.74 Å. In the sixth B3- site, B3- is bonded in a 3-coordinate geometry to six Pr+3.50+ and three B3- atoms. In the seventh B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-568295
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; Pr8(BCl)7; B-Cl-Pr
OSTI Identifier:
1274348
DOI:
10.17188/1274348

Citation Formats

The Materials Project. Materials Data on Pr8(BCl)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274348.
The Materials Project. Materials Data on Pr8(BCl)7 by Materials Project. United States. doi:10.17188/1274348.
The Materials Project. 2020. "Materials Data on Pr8(BCl)7 by Materials Project". United States. doi:10.17188/1274348. https://www.osti.gov/servlets/purl/1274348. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274348,
title = {Materials Data on Pr8(BCl)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr8(BCl)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.61–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.26 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.62–3.00 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.26 Å. In the third Pr+3.50+ site, Pr+3.50+ is bonded to one B3- and five Cl1- atoms to form distorted PrBCl5 pentagonal pyramids that share corners with two BPr4B3 pentagonal bipyramids and an edgeedge with one PrBCl5 pentagonal pyramid. The Pr–B bond length is 2.66 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fourth Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to one B3- and five Cl1- atoms. The Pr–B bond length is 2.49 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fifth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.94 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.28 Å. In the sixth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to six B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.71–2.74 Å. There are one shorter (2.97 Å) and two longer (3.06 Å) Pr–Cl bond lengths. In the seventh Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to eight B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.70–3.06 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Pr–Cl bond lengths. In the eighth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.35 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 5-coordinate geometry to six Pr+3.50+ and three B3- atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Pr+3.50+ and three B3- atoms. There is one shorter (1.68 Å) and one longer (1.90 Å) B–B bond length. In the third B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There is one shorter (1.64 Å) and one longer (1.74 Å) B–B bond length. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to five Pr+3.50+ and two B3- atoms. The B–B bond length is 1.74 Å. In the fifth B3- site, B3- is bonded to five Pr+3.50+ and one B3- atom to form edge-sharing BPr5B octahedra. The B–B bond length is 1.74 Å. In the sixth B3- site, B3- is bonded in a 3-coordinate geometry to six Pr+3.50+ and three B3- atoms. In the seventh B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms.},
doi = {10.17188/1274348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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