Materials Data on KH(CO2)2 by Materials Project

doi:10.17188/1712028

Title: Materials Data on KH(CO2)2 by Materials Project

Dataset
Other Related Research

Abstract

KHC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. 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 (1.28 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 (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and onemore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1203452

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; KH(CO2)2; C-H-K-O

OSTI Identifier:: 1712028

DOI:: https://doi.org/10.17188/1712028

Citation Formats


                    The Materials Project. Materials Data on KH(CO2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1712028.

Copy to clipboard


                    The Materials Project. Materials Data on KH(CO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1712028

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on KH(CO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1712028.  https://www.osti.gov/servlets/purl/1712028. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1712028,

  title        = {Materials Data on KH(CO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. 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 (1.28 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 (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one C3+, and one H1+ atom.},

  doi          = {10.17188/1712028},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1712028

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on KH(IO3)2 by Materials Project

Dataset The Materials Project

KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.03 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore »« less
Materials Data on KH(IO3)2 by Materials Project

Dataset The Materials Project

KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are six inequivalent O2- sites. In the first O2- site,more »« less
Materials Data on KH(IO3)2 by Materials Project

Dataset The Materials Project

KH(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.17 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shortermore »« less
Materials Data on KH(IF6)2 by Materials Project

Dataset The Materials Project

K(IF5)2HF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and one K(IF5)2 framework. In the K(IF5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.69 Å. I5+ is bonded in a 5-coordinate geometry to five F1- atoms. There is one shorter (1.88 Å) and four longer (1.95 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site,more »« less
Materials Data on KHS by Materials Project

Dataset The Materials Project

SKH1 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to three equivalent H1+ and six equivalent S2- atoms. All K–H bond lengths are 2.91 Å. There are three shorter (3.30 Å) and three longer (3.35 Å) K–S bond lengths. H1+ is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in a single-bond geometry to six equivalent K1+ and one H1+ atom.

Similar Records