Materials Data on Ni3Se4(ClO5)2 by Materials Project

doi:10.17188/1726831

Title: Materials Data on Ni3Se4(ClO5)2 by Materials Project

Abstract

Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1105005

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; Ni3Se4(ClO5)2; Cl-Ni-O-Se

OSTI Identifier:: 1726831

DOI:: https://doi.org/10.17188/1726831

Citation Formats


                    The Materials Project. Materials Data on Ni3Se4(ClO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726831.

Copy to clipboard


                    The Materials Project. Materials Data on Ni3Se4(ClO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726831

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ni3Se4(ClO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726831.  https://www.osti.gov/servlets/purl/1726831. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1726831,

  title        = {Materials Data on Ni3Se4(ClO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.},

  doi          = {10.17188/1726831},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1726831

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 H8CN2(ClO5)2 by Materials Project

Dataset The Materials Project

CH8(NO)2(ClO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four [methanediylbis(oxy)]diammonium molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48more »« less
Materials Data on Re2SnC10(ClO5)2 by Materials Project

Dataset The Materials Project

ReCl2ReCO2SnC(CO)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, four dichlororhenium molecules, thirty-two formaldehyde molecules, four methane molecules, and four ReCO2 clusters. In each ReCO2 cluster, Re5+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.74 Å) and one longer (2.29 Å) Re–O bond lengths. C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to onemore »« less
Materials Data on CuH8(ClO5)2 by Materials Project

Dataset The Materials Project

CuH8(O5Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuH8(O5Cl)2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.47 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom.more »« less
Materials Data on MnCuH10Se2(ClO5)2 by Materials Project

Dataset The Materials Project

MnCuH10Se2(O5Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mn–O bond distances ranging from 2.22–2.31 Å. Both Mn–Cl bond lengths are 2.58 Å. Cu1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.91 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore »« less
Materials Data on MgH12(ClO5)2 by Materials Project

Dataset The Materials Project

MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99more »« less

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)