Materials Data on K2Zn(H2N)4 by Materials Project

doi:10.17188/1287538

Title: Materials Data on K2Zn(H2N)4 by Materials Project

Abstract

K2Zn(NH2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- and seven H1+ atoms. There are a spread of K–N bond distances ranging from 2.84–3.08 Å. There are a spread of K–H bond distances ranging from 2.73–3.10 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five N3- and two H1+ atoms. There are a spread of K–N bond distances ranging from 2.85–3.04 Å. There are one shorter (2.82 Å) and one longer (2.99 Å) K–H bond lengths. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.07–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- ismore »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-722979

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; K2Zn(H2N)4; H-K-N-Zn

OSTI Identifier:: 1287538

DOI:: 10.17188/1287538

Citation Formats


                    The Materials Project. Materials Data on K2Zn(H2N)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287538.

Copy to clipboard


                    The Materials Project. Materials Data on K2Zn(H2N)4 by Materials Project.  United States.  doi:10.17188/1287538.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on K2Zn(H2N)4 by Materials Project".  United States.  doi:10.17188/1287538.  https://www.osti.gov/servlets/purl/1287538. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1287538,

  title        = {Materials Data on K2Zn(H2N)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Zn(NH2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- and seven H1+ atoms. There are a spread of K–N bond distances ranging from 2.84–3.08 Å. There are a spread of K–H bond distances ranging from 2.73–3.10 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five N3- and two H1+ atoms. There are a spread of K–N bond distances ranging from 2.85–3.04 Å. There are one shorter (2.82 Å) and one longer (2.99 Å) K–H bond lengths. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.07–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to two K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom.},

  doi          = {10.17188/1287538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1287538

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on K2Zn(PO3)4 by Materials Project

Dataset The Materials Project

K2Zn(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.94 Å. In the second 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 2.68–3.18 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distancesmore »« less
Materials Data on K2Zn(CN)4 by Materials Project

Dataset The Materials Project

K2Zn(CN)4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one K(CN)2 framework and eight zinc molecules. In the K(CN)2 framework, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.94 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three equivalent K1+ and one C2+ atom to form a mixture of distorted corner and edge-sharing NK3C tetrahedra.
Materials Data on K2Zn(CN)4 by Materials Project

Dataset The Materials Project

K2Zn(CN)4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of one K(CN)2 framework and twelve zinc molecules. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- atoms to form distorted edge-sharing KN6 pentagonal pyramids. There are a spread of K–N bond distances ranging from 2.87–3.02 Å. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.86 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+more »« less
Materials Data on RbAl(H2N)4 by Materials Project

Dataset The Materials Project

RbAl(NH2)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one RbAl(NH2)4 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Rb–N bond lengths are 3.17 Å. Al3+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Al–N bond lengths are 1.87 Å. N3- is bonded in a 3-coordinate geometry to one Rb1+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ ismore »« less
Materials Data on NaAl(H2N)4 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)