DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Er7C2I12N by Materials Project

Abstract

Er7C2NI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C3- and five I1- atoms to form distorted ErCI5 octahedra that share corners with two ErC2I5 pentagonal bipyramids, an edgeedge with one ErCI5 octahedra, and edges with two ErC2I5 pentagonal bipyramids. The Er–C bond length is 2.20 Å. There are a spread of Er–I bond distances ranging from 2.95–3.32 Å. In the second Er3+ site, Er3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.58 Å) and one longer (2.61 Å) Er–C bond lengths. The Er–N bond length is 2.16 Å. There are a spread of Er–I bond distances ranging from 3.04–3.24 Å. In the third Er3+ site, Er3+ is bonded to two C3- and five I1- atoms to form distorted ErC2I5 pentagonal bipyramids that share a cornercorner with one ErCI5 octahedra, a cornercorner with one ErC2I5 pentagonal bipyramid, edges with two ErCI5 octahedra, an edgeedge with one ErC2I5 pentagonal bipyramid, and a faceface with one ErC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. There are one shortermore » (2.48 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–I bond distances ranging from 2.99–3.38 Å. In the fourth Er3+ site, Er3+ is bonded to one C3- and five I1- atoms to form distorted ErCI5 octahedra that share an edgeedge with one ErCI5 octahedra and edges with two ErC2I5 pentagonal bipyramids. The Er–C bond length is 2.20 Å. There are a spread of Er–I bond distances ranging from 2.96–3.37 Å. In the fifth Er3+ site, Er3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Er–C bond lengths. The Er–N bond length is 2.16 Å. There are a spread of Er–I bond distances ranging from 3.07–3.25 Å. In the sixth Er3+ site, Er3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four I1- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Er–N bond lengths. There are three shorter (3.29 Å) and one longer (3.37 Å) Er–I bond lengths. In the seventh Er3+ site, Er3+ is bonded to two C3- and five I1- atoms to form distorted ErC2I5 pentagonal bipyramids that share a cornercorner with one ErCI5 octahedra, a cornercorner with one ErC2I5 pentagonal bipyramid, edges with two ErCI5 octahedra, an edgeedge with one ErC2I5 pentagonal bipyramid, and a faceface with one ErC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.46 Å) and one longer (2.48 Å) Er–C bond lengths. There are a spread of Er–I bond distances ranging from 2.99–3.48 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. N3- is bonded to four Er3+ atoms to form NEr4 tetrahedra that share a cornercorner with one IEr4 trigonal pyramid, an edgeedge with one NEr4 tetrahedra, and an edgeedge with one IEr4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Er3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Er3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the sixth I1- site, I1- is bonded to four Er3+ atoms to form distorted IEr4 trigonal pyramids that share a cornercorner with one NEr4 tetrahedra and an edgeedge with one NEr4 tetrahedra. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Er3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the eleventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to three Er3+ atoms.« less

Publication Date:
Other Number(s):
mp-679936
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; Er7C2I12N; C-Er-I-N
OSTI Identifier:
1283454
DOI:
https://doi.org/10.17188/1283454

Citation Formats

The Materials Project. Materials Data on Er7C2I12N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283454.
The Materials Project. Materials Data on Er7C2I12N by Materials Project. United States. doi:https://doi.org/10.17188/1283454
The Materials Project. 2020. "Materials Data on Er7C2I12N by Materials Project". United States. doi:https://doi.org/10.17188/1283454. https://www.osti.gov/servlets/purl/1283454. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283454,
title = {Materials Data on Er7C2I12N by Materials Project},
author = {The Materials Project},
abstractNote = {Er7C2NI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C3- and five I1- atoms to form distorted ErCI5 octahedra that share corners with two ErC2I5 pentagonal bipyramids, an edgeedge with one ErCI5 octahedra, and edges with two ErC2I5 pentagonal bipyramids. The Er–C bond length is 2.20 Å. There are a spread of Er–I bond distances ranging from 2.95–3.32 Å. In the second Er3+ site, Er3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.58 Å) and one longer (2.61 Å) Er–C bond lengths. The Er–N bond length is 2.16 Å. There are a spread of Er–I bond distances ranging from 3.04–3.24 Å. In the third Er3+ site, Er3+ is bonded to two C3- and five I1- atoms to form distorted ErC2I5 pentagonal bipyramids that share a cornercorner with one ErCI5 octahedra, a cornercorner with one ErC2I5 pentagonal bipyramid, edges with two ErCI5 octahedra, an edgeedge with one ErC2I5 pentagonal bipyramid, and a faceface with one ErC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.48 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–I bond distances ranging from 2.99–3.38 Å. In the fourth Er3+ site, Er3+ is bonded to one C3- and five I1- atoms to form distorted ErCI5 octahedra that share an edgeedge with one ErCI5 octahedra and edges with two ErC2I5 pentagonal bipyramids. The Er–C bond length is 2.20 Å. There are a spread of Er–I bond distances ranging from 2.96–3.37 Å. In the fifth Er3+ site, Er3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Er–C bond lengths. The Er–N bond length is 2.16 Å. There are a spread of Er–I bond distances ranging from 3.07–3.25 Å. In the sixth Er3+ site, Er3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four I1- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Er–N bond lengths. There are three shorter (3.29 Å) and one longer (3.37 Å) Er–I bond lengths. In the seventh Er3+ site, Er3+ is bonded to two C3- and five I1- atoms to form distorted ErC2I5 pentagonal bipyramids that share a cornercorner with one ErCI5 octahedra, a cornercorner with one ErC2I5 pentagonal bipyramid, edges with two ErCI5 octahedra, an edgeedge with one ErC2I5 pentagonal bipyramid, and a faceface with one ErC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.46 Å) and one longer (2.48 Å) Er–C bond lengths. There are a spread of Er–I bond distances ranging from 2.99–3.48 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. N3- is bonded to four Er3+ atoms to form NEr4 tetrahedra that share a cornercorner with one IEr4 trigonal pyramid, an edgeedge with one NEr4 tetrahedra, and an edgeedge with one IEr4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Er3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Er3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the sixth I1- site, I1- is bonded to four Er3+ atoms to form distorted IEr4 trigonal pyramids that share a cornercorner with one NEr4 tetrahedra and an edgeedge with one NEr4 tetrahedra. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Er3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the eleventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to three Er3+ atoms.},
doi = {10.17188/1283454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}