Materials Data on SrNi2Te3(ClO4)2 by Materials Project

doi:10.17188/1280640

Title: Materials Data on SrNi2Te3(ClO4)2 by Materials Project

Dataset
Other Related Research

Abstract

SrNi2Te3O8Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SrNi2Te3O8Cl2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.19 Å. The Ni–Cl bond length is 2.43 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. The Ni–Cl bond length is 2.43 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.18 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the third Te4+more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-646605

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; SrNi2Te3(ClO4)2; Cl-Ni-O-Sr-Te

OSTI Identifier:: 1280640

DOI:: https://doi.org/10.17188/1280640

Citation Formats


                    The Materials Project. Materials Data on SrNi2Te3(ClO4)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1280640.

Copy to clipboard


                    The Materials Project. Materials Data on SrNi2Te3(ClO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280640

Copy to clipboard


                    The Materials Project. 2017.  
"Materials Data on SrNi2Te3(ClO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280640.  https://www.osti.gov/servlets/purl/1280640. Pub date:Fri Jul 21 00:00:00 EDT 2017

Copy to clipboard


                    
@article{osti_1280640,

  title        = {Materials Data on SrNi2Te3(ClO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNi2Te3O8Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SrNi2Te3O8Cl2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.19 Å. The Ni–Cl bond length is 2.43 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. The Ni–Cl bond length is 2.43 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.18 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+, one Ni2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ni2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ni2+ atom.},

  doi          = {10.17188/1280640},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1280640

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Co(ClO4)2 (SG:148) 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
Materials Data on Cu5Se2(ClO4)2 by Materials Project

Dataset The Materials Project

Cu5Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.26 Å) and one longer (2.63 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.51 Å. The Cu–Clmore »« less
Materials Data on ZnH12N4(ClO4)2 by Materials Project

Dataset The Materials Project

Zn(NH3)4(ClO4)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight ClO4 clusters, and four zinc molecules. In each ClO4 cluster, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four equivalent O2- atoms.
Materials Data on Sr4Mn3(ClO4)2 (SG:139) 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
Materials Data on CsCrH18Br2N6(ClO4)2 (SG:148) 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