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Title: Materials Data on K2CuH8(CO3)4 by Materials Project

Abstract

K2CuH8(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two K2CuH8(CO3)4 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+more » site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom.« less

Publication Date:
Other Number(s):
mp-600154
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; K2CuH8(CO3)4; C-Cu-H-K-O
OSTI Identifier:
1184536
DOI:
https://doi.org/10.17188/1184536

Citation Formats

The Materials Project. Materials Data on K2CuH8(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1184536.
The Materials Project. Materials Data on K2CuH8(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1184536
The Materials Project. 2020. "Materials Data on K2CuH8(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1184536. https://www.osti.gov/servlets/purl/1184536. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1184536,
title = {Materials Data on K2CuH8(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuH8(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two K2CuH8(CO3)4 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom.},
doi = {10.17188/1184536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}