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

Title: Materials Data on ErCO4 by Materials Project

Abstract

ErCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.56 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.33–2.54 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.53 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fourth C site, Cmore » is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Er and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Er and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Er atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Er atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196391
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ErCO4; C-Er-O
OSTI Identifier:
1683614
DOI:
https://doi.org/10.17188/1683614

Citation Formats

The Materials Project. Materials Data on ErCO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683614.
The Materials Project. Materials Data on ErCO4 by Materials Project. United States. doi:https://doi.org/10.17188/1683614
The Materials Project. 2020. "Materials Data on ErCO4 by Materials Project". United States. doi:https://doi.org/10.17188/1683614. https://www.osti.gov/servlets/purl/1683614. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683614,
title = {Materials Data on ErCO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.56 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.33–2.54 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.53 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Er and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Er and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Er atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Er atoms.},
doi = {10.17188/1683614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}