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Title: Materials Data on Pr5(CBr4)2 by Materials Project

Abstract

Pr5(CBr4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with two PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. Both Pr–C bond lengths are 2.63 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.70–2.75 Å. There are a spread of Pr–Br bond distances ranging from 3.09–3.21 Å. In the third Pr3+ site, Pr3+ ismore » bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.27 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.26 Å. In the fifth Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.69–2.76 Å. There are a spread of Pr–Br bond distances ranging from 3.07–3.18 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.60 Å) and one longer (2.61 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.95–3.23 Å. In the seventh Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.63 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the eighth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.21 Å. In the ninth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. Both Pr–C bond lengths are 2.62 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the tenth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with two equivalent PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.89–3.37 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the third C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. In the fourth C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifteenth Br1- site, Br1- is bonded in a T-shaped geometry to three Pr3+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-571575
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; Pr5(CBr4)2; Br-C-Pr
OSTI Identifier:
1276329
DOI:
10.17188/1276329

Citation Formats

The Materials Project. Materials Data on Pr5(CBr4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276329.
The Materials Project. Materials Data on Pr5(CBr4)2 by Materials Project. United States. doi:10.17188/1276329.
The Materials Project. 2020. "Materials Data on Pr5(CBr4)2 by Materials Project". United States. doi:10.17188/1276329. https://www.osti.gov/servlets/purl/1276329. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276329,
title = {Materials Data on Pr5(CBr4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr5(CBr4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with two PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. Both Pr–C bond lengths are 2.63 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.70–2.75 Å. There are a spread of Pr–Br bond distances ranging from 3.09–3.21 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.27 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.26 Å. In the fifth Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.69–2.76 Å. There are a spread of Pr–Br bond distances ranging from 3.07–3.18 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.60 Å) and one longer (2.61 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.95–3.23 Å. In the seventh Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.63 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the eighth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.21 Å. In the ninth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. Both Pr–C bond lengths are 2.62 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the tenth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with two equivalent PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.89–3.37 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the third C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. In the fourth C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifteenth Br1- site, Br1- is bonded in a T-shaped geometry to three Pr3+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms.},
doi = {10.17188/1276329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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