Materials Data on Be2Tl2Zn(O3F4)2 by Materials Project

doi:10.17188/1708392

Title: Materials Data on Be2Tl2Zn(O3F4)2 by Materials Project

Dataset
Other Related Research

Abstract

Be2ZnTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.57 Å) and two longer (1.58 Å) Be–F bond length. Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.32 Å. Tl is bonded in a 6-coordinate geometry to two O and four F atoms. There are one shorter (2.23 Å) and one longer (2.35 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.25–2.41 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Zn, one Tl, and one O atom. The O–O bond length is 1.43 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Zn, one Tl, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.26 Å. There are four inequivalent F sites. In the first F site, F is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214702

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; Be2Tl2Zn(O3F4)2; Be-F-O-Tl-Zn

OSTI Identifier:: 1708392

DOI:: https://doi.org/10.17188/1708392

Citation Formats


                    The Materials Project. Materials Data on Be2Tl2Zn(O3F4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708392.

Copy to clipboard


                    The Materials Project. Materials Data on Be2Tl2Zn(O3F4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708392

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Be2Tl2Zn(O3F4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708392.  https://www.osti.gov/servlets/purl/1708392. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1708392,

  title        = {Materials Data on Be2Tl2Zn(O3F4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Be2ZnTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.57 Å) and two longer (1.58 Å) Be–F bond length. Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.32 Å. Tl is bonded in a 6-coordinate geometry to two O and four F atoms. There are one shorter (2.23 Å) and one longer (2.35 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.25–2.41 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Zn, one Tl, and one O atom. The O–O bond length is 1.43 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Zn, one Tl, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.26 Å. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Be and one Tl atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Be and one Tl atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Be and one Tl atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom.},

  doi          = {10.17188/1708392},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1708392

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Be2CoH20N2(O3F4)2 (SG:14) 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 FeB2C6(O3F4)2 (SG:87) 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 ZrCd2H12(O3F4)2 by Materials Project

Dataset The Materials Project

ZrCd2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrCd2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.16 Å) Zr–F bond lengths. Cd2+ is bonded to three O2- and four F1- atoms to form corner-sharing CdO3F4 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.36 Å. There are a spread of Cd–F bond distances ranging from 2.35–2.54 Å. There are six inequivalent H1+ sites. In the first H1+more »« less
Materials Data on CuSb2H12(O3F4)2 by Materials Project

Dataset The Materials Project

CuSb2H12(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.52 Å. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.65 Å. There are six 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 tomore »« less
Materials Data on Be2NiN2(O3F4)2 by Materials Project

Dataset The Materials Project

(BeNF4)2NiO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeNF4 clusters and two NiO6 clusters. In each BeNF4 cluster, Be is bonded in a distorted trigonal planar geometry to three F atoms. There is two shorter (1.42 Å) and one longer (1.73 Å) Be–F bond length. N is bonded in a water-like geometry to two F atoms. There is one shorter (1.32 Å) and one longer (1.53 Å) N–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Be atom.more »« less

Similar Records