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Title: Materials Data on SmCO4 by Materials Project

Abstract

SmCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.66 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.64 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.59 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. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bondmore » length. In the fourth 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 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 Sm and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201399
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; SmCO4; C-O-Sm
OSTI Identifier:
1733447
DOI:
https://doi.org/10.17188/1733447

Citation Formats

The Materials Project. Materials Data on SmCO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733447.
The Materials Project. Materials Data on SmCO4 by Materials Project. United States. doi:https://doi.org/10.17188/1733447
The Materials Project. 2020. "Materials Data on SmCO4 by Materials Project". United States. doi:https://doi.org/10.17188/1733447. https://www.osti.gov/servlets/purl/1733447. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1733447,
title = {Materials Data on SmCO4 by Materials Project},
author = {The Materials Project},
abstractNote = {SmCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.66 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.64 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.59 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. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth 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 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 Sm and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms.},
doi = {10.17188/1733447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}