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Title: Materials Data on Er15C19 by Materials Project

Abstract

Er15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.76 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.75 Å. In the third Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–C bond distances ranging from 2.48–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.57 Å) and one longer (2.60 Å) Er–C bond lengths. In the fifth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.58 Å) Er–Cmore » bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Er3+ and two C+2.37- atoms. Both C–C bond lengths are 1.35 Å. In the second C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form a mixture of corner and edge-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fourth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with six CEr6 octahedra and edges with twelve CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with ten CEr6 octahedra and edges with eight CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°.« less

Publication Date:
Other Number(s):
mp-22827
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; Er15C19; C-Er
OSTI Identifier:
1199006
DOI:
10.17188/1199006

Citation Formats

The Materials Project. Materials Data on Er15C19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199006.
The Materials Project. Materials Data on Er15C19 by Materials Project. United States. doi:10.17188/1199006.
The Materials Project. 2020. "Materials Data on Er15C19 by Materials Project". United States. doi:10.17188/1199006. https://www.osti.gov/servlets/purl/1199006. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199006,
title = {Materials Data on Er15C19 by Materials Project},
author = {The Materials Project},
abstractNote = {Er15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.76 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.75 Å. In the third Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–C bond distances ranging from 2.48–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.57 Å) and one longer (2.60 Å) Er–C bond lengths. In the fifth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.58 Å) Er–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Er3+ and two C+2.37- atoms. Both C–C bond lengths are 1.35 Å. In the second C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form a mixture of corner and edge-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fourth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with six CEr6 octahedra and edges with twelve CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with ten CEr6 octahedra and edges with eight CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°.},
doi = {10.17188/1199006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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