Title: Materials Data on TeAs(SeF3)2 by Materials Project

Abstract

AsTe(SeF3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the second As5+ site, As5+ 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. In the third As5+ site, As5+ 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. In the fourth As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to two Se+1.50- and two F1- atoms. There are one shorter (2.55 Å) and one longer (2.61 Å) Te–Se bond lengths. There are one shorter (2.89 Å) and one longer (2.97 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two Se+1.50-more » atoms. There are one shorter (2.55 Å) and one longer (2.60 Å) Te–Se bond lengths. In the third Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to two Se+1.50- and one F1- atom. There are one shorter (2.55 Å) and one longer (2.59 Å) Te–Se bond lengths. The Te–F bond length is 2.91 Å. In the fourth Te4+ site, Te4+ is bonded in a water-like geometry to two Se+1.50- atoms. There are one shorter (2.55 Å) and one longer (2.60 Å) Te–Se bond lengths. There are eight inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two Se+1.50- and three F1- atoms. Both Se–Se bond lengths are 2.33 Å. There are a spread of Se–F bond distances ranging from 3.23–3.52 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Te4+ and one F1- atom. The Se–F bond length is 3.09 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two Se+1.50- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 3.30–3.50 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Te4+, one Se+1.50-, and seven F1- atoms. There are a spread of Se–F bond distances ranging from 3.21–3.54 Å. In the fifth Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two Te4+ and three F1- atoms. There are a spread of Se–F bond distances ranging from 3.09–3.40 Å. In the sixth Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Te4+ and one Se+1.50- atom. In the seventh Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+, one Se+1.50-, and one F1- atom. The Se–F bond length is 3.06 Å. In the eighth Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, one Se+1.50-, and one F1- atom. The Se–F bond length is 2.96 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and three Se+1.50- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and two Se+1.50- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two Se+1.50- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom.« less

Authors:

The Materials Project

Publication Date:

Sat May 31 00:00:00 EDT 2014

Other Number(s):

mp-651161

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; TeAs(SeF3)2; As-F-Se-Te

OSTI Identifier:

1281046

DOI:

https://doi.org/10.17188/1281046