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Title: Materials Data on K2NaH5(CO4)2 by Materials Project

Abstract

K2NaH5(CO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.80 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.64 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 are a spread of C–O bond distances ranging from 1.27–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom.more » The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Na1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-505771
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; K2NaH5(CO4)2; C-H-K-Na-O
OSTI Identifier:
1262747
DOI:
https://doi.org/10.17188/1262747

Citation Formats

The Materials Project. Materials Data on K2NaH5(CO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262747.
The Materials Project. Materials Data on K2NaH5(CO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262747
The Materials Project. 2020. "Materials Data on K2NaH5(CO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262747. https://www.osti.gov/servlets/purl/1262747. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1262747,
title = {Materials Data on K2NaH5(CO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NaH5(CO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.80 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.64 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 are a spread of C–O bond distances ranging from 1.27–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Na1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.},
doi = {10.17188/1262747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}