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Title: Materials Data on KLaC4O11 by Materials Project

Abstract

KLaC4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.41–3.37 Å. La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.21–2.65 Å. There are four inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a 2-coordinate geometry to one C and two O atoms. The C–C bond length is 1.40 Å. There is one shorter (1.64 Å) and one longer (1.81 Å) C–O bond length. In the fourth C site, C is bonded in a 4-coordinate geometry to one C and three O atoms. The C–C bond length is 1.52 Å. There are a spread of C–O bond distances ranging frommore » 1.37–1.94 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.01 Å. In the second O site, O is bonded in a 2-coordinate geometry to one K, one La, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one La, one C, and one O atom. The O–O bond length is 1.92 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and one C atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and two equivalent C atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom.« less

Publication Date:
Other Number(s):
mp-1181157
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; KLaC4O11; C-K-La-O
OSTI Identifier:
1727049
DOI:
https://doi.org/10.17188/1727049

Citation Formats

The Materials Project. Materials Data on KLaC4O11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727049.
The Materials Project. Materials Data on KLaC4O11 by Materials Project. United States. doi:https://doi.org/10.17188/1727049
The Materials Project. 2019. "Materials Data on KLaC4O11 by Materials Project". United States. doi:https://doi.org/10.17188/1727049. https://www.osti.gov/servlets/purl/1727049. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1727049,
title = {Materials Data on KLaC4O11 by Materials Project},
author = {The Materials Project},
abstractNote = {KLaC4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.41–3.37 Å. La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.21–2.65 Å. There are four inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a 2-coordinate geometry to one C and two O atoms. The C–C bond length is 1.40 Å. There is one shorter (1.64 Å) and one longer (1.81 Å) C–O bond length. In the fourth C site, C is bonded in a 4-coordinate geometry to one C and three O atoms. The C–C bond length is 1.52 Å. There are a spread of C–O bond distances ranging from 1.37–1.94 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.01 Å. In the second O site, O is bonded in a 2-coordinate geometry to one K, one La, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one La, one C, and one O atom. The O–O bond length is 1.92 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and one C atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and two equivalent C atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1727049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}