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Title: Materials Data on La2CO5 by Materials Project

Abstract

La2O2CO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.62 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.97 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bondedmore » in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two 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 one shorter (1.29 Å) and two 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. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-579552
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; La2CO5; C-La-O
OSTI Identifier:
1276709
DOI:
https://doi.org/10.17188/1276709

Citation Formats

The Materials Project. Materials Data on La2CO5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1276709.
The Materials Project. Materials Data on La2CO5 by Materials Project. United States. doi:https://doi.org/10.17188/1276709
The Materials Project. 2014. "Materials Data on La2CO5 by Materials Project". United States. doi:https://doi.org/10.17188/1276709. https://www.osti.gov/servlets/purl/1276709. Pub date:Mon Jun 30 00:00:00 EDT 2014
@article{osti_1276709,
title = {Materials Data on La2CO5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2O2CO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.62 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.97 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two 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 one shorter (1.29 Å) and two 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. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom.},
doi = {10.17188/1276709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}