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Title: Materials Data on Dy7C2I12O by Materials Project

Abstract

Dy7C2OI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with two DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.05–3.44 Å. In the second Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share an edgeedge with one DyCI5 octahedra and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.21 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.46 Å. In the third Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with twomore » DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.04–3.47 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyC2I5 pentagonal bipyramids, an edgeedge with one DyCI5 octahedra, and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.22 Å. There are a spread of Dy–I bond distances ranging from 2.96–3.35 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. Both Dy–C bond lengths are 2.50 Å. The Dy–O bond length is 2.27 Å. There are a spread of Dy–I bond distances ranging from 3.01–3.29 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Dy–C bond lengths. The Dy–O bond length is 2.26 Å. There are a spread of Dy–I bond distances ranging from 2.99–3.28 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. Both Dy–O bond lengths are 2.20 Å. There are a spread of Dy–I bond distances ranging from 3.22–3.30 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share a cornercorner with one IDy4 trigonal pyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one IDy4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded to four Dy3+ atoms to form distorted IDy4 trigonal pyramids that share a cornercorner with one ODy4 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Dy3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.« less

Publication Date:
Other Number(s):
mp-1201241
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; Dy7C2I12O; C-Dy-I-O
OSTI Identifier:
1680198
DOI:
https://doi.org/10.17188/1680198

Citation Formats

The Materials Project. Materials Data on Dy7C2I12O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680198.
The Materials Project. Materials Data on Dy7C2I12O by Materials Project. United States. doi:https://doi.org/10.17188/1680198
The Materials Project. 2020. "Materials Data on Dy7C2I12O by Materials Project". United States. doi:https://doi.org/10.17188/1680198. https://www.osti.gov/servlets/purl/1680198. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1680198,
title = {Materials Data on Dy7C2I12O by Materials Project},
author = {The Materials Project},
abstractNote = {Dy7C2OI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with two DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.05–3.44 Å. In the second Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share an edgeedge with one DyCI5 octahedra and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.21 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.46 Å. In the third Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with two DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.04–3.47 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyC2I5 pentagonal bipyramids, an edgeedge with one DyCI5 octahedra, and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.22 Å. There are a spread of Dy–I bond distances ranging from 2.96–3.35 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. Both Dy–C bond lengths are 2.50 Å. The Dy–O bond length is 2.27 Å. There are a spread of Dy–I bond distances ranging from 3.01–3.29 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Dy–C bond lengths. The Dy–O bond length is 2.26 Å. There are a spread of Dy–I bond distances ranging from 2.99–3.28 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. Both Dy–O bond lengths are 2.20 Å. There are a spread of Dy–I bond distances ranging from 3.22–3.30 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share a cornercorner with one IDy4 trigonal pyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one IDy4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded to four Dy3+ atoms to form distorted IDy4 trigonal pyramids that share a cornercorner with one ODy4 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Dy3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.},
doi = {10.17188/1680198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}