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Title: Materials Data on Pr7C3I10 by Materials Project

Abstract

Pr7C3I10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share edges with two PrCI5 octahedra and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.46 Å. In the second Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, an edgeedge with one PrC2I5 pentagonal bipyramid, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.63 Å) and one longer (2.65 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.15–3.54 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid, edges with three PrCI5 octahedra, and edges with two PrC2I5 pentagonalmore » bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.51 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.74–2.79 Å. There are a spread of Pr–I bond distances ranging from 3.32–3.44 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.70–2.77 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.43 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.63 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.16–3.51 Å. In the seventh Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid and edges with three PrCI5 octahedra. The Pr–C bond length is 2.31 Å. There are a spread of Pr–I bond distances ranging from 3.17–3.59 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-645425
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; Pr7C3I10; C-I-Pr
OSTI Identifier:
1280545
DOI:
10.17188/1280545

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr7C3I10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280545.
Persson, Kristin, & Project, Materials. Materials Data on Pr7C3I10 by Materials Project. United States. doi:10.17188/1280545.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pr7C3I10 by Materials Project". United States. doi:10.17188/1280545. https://www.osti.gov/servlets/purl/1280545. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280545,
title = {Materials Data on Pr7C3I10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pr7C3I10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share edges with two PrCI5 octahedra and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.46 Å. In the second Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, an edgeedge with one PrC2I5 pentagonal bipyramid, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.63 Å) and one longer (2.65 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.15–3.54 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid, edges with three PrCI5 octahedra, and edges with two PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.51 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.74–2.79 Å. There are a spread of Pr–I bond distances ranging from 3.32–3.44 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.70–2.77 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.43 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.63 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.16–3.51 Å. In the seventh Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid and edges with three PrCI5 octahedra. The Pr–C bond length is 2.31 Å. There are a spread of Pr–I bond distances ranging from 3.17–3.59 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.},
doi = {10.17188/1280545},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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