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Title: Materials Data on Na3Gd(CO3)3 by Materials Project

Abstract

Na3Gd(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.53 Å. There are two 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 (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Gd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1194955
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; Na3Gd(CO3)3; C-Gd-Na-O
OSTI Identifier:
1662601
DOI:
https://doi.org/10.17188/1662601

Citation Formats

The Materials Project. Materials Data on Na3Gd(CO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662601.
The Materials Project. Materials Data on Na3Gd(CO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1662601
The Materials Project. 2020. "Materials Data on Na3Gd(CO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1662601. https://www.osti.gov/servlets/purl/1662601. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1662601,
title = {Materials Data on Na3Gd(CO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Gd(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.53 Å. There are two 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 (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Gd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom.},
doi = {10.17188/1662601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}