U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Te2As(SeF2)3 by Materials Project
Abstract
AsTe2(SeF2)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Te–Se bond lengths. In the second Te5+ site, Te5+ is bonded in a single-bond geometry to one Se2- atom. The Te–Se bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te5+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.32 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Te5+ and one F1- atom. The Se–F bond length is 3.07 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. The Se–Se bond length is 2.39 Å. Both Se–F bond lengths are 3.67more »
- Publication Date:
- Other Number(s):
- mp-1208562
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-F-Se-Te; Te2As(SeF2)3; crystal structure
- OSTI Identifier:
- 1672907
- DOI:
- https://doi.org/10.17188/1672907
Citation Formats
Materials Data on Te2As(SeF2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672907.
Materials Data on Te2As(SeF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1672907
2020.
"Materials Data on Te2As(SeF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1672907. https://www.osti.gov/servlets/purl/1672907. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672907,
title = {Materials Data on Te2As(SeF2)3 by Materials Project},
abstractNote = {AsTe2(SeF2)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Te–Se bond lengths. In the second Te5+ site, Te5+ is bonded in a single-bond geometry to one Se2- atom. The Te–Se bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te5+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.32 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Te5+ and one F1- atom. The Se–F bond length is 3.07 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. The Se–Se bond length is 2.39 Å. Both Se–F bond lengths are 3.67 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom.},
doi = {10.17188/1672907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}