DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KNd(CO3)2 by Materials Project

Abstract

KNd(CO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.98 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.62 Å. There are three 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 (1.31 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. 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. There are eight inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Nd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-557940
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; KNd(CO3)2; C-K-Nd-O
OSTI Identifier:
1270089
DOI:
https://doi.org/10.17188/1270089

Citation Formats

The Materials Project. Materials Data on KNd(CO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270089.
The Materials Project. Materials Data on KNd(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270089
The Materials Project. 2020. "Materials Data on KNd(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270089. https://www.osti.gov/servlets/purl/1270089. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1270089,
title = {Materials Data on KNd(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KNd(CO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.98 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.62 Å. There are three 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 (1.31 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. 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Nd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom.},
doi = {10.17188/1270089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}