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Title: Materials Data on TbCO4 by Materials Project

Abstract

TbCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.59 Å. In the second Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.57 Å. In the third Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.56 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth C4+ site, C4+more » is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ atoms.« less

Publication Date:
Other Number(s):
mp-1199683
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; TbCO4; C-O-Tb
OSTI Identifier:
1685926
DOI:
https://doi.org/10.17188/1685926

Citation Formats

The Materials Project. Materials Data on TbCO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685926.
The Materials Project. Materials Data on TbCO4 by Materials Project. United States. doi:https://doi.org/10.17188/1685926
The Materials Project. 2020. "Materials Data on TbCO4 by Materials Project". United States. doi:https://doi.org/10.17188/1685926. https://www.osti.gov/servlets/purl/1685926. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685926,
title = {Materials Data on TbCO4 by Materials Project},
author = {The Materials Project},
abstractNote = {TbCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.59 Å. In the second Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.57 Å. In the third Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.56 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ atoms.},
doi = {10.17188/1685926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}