Materials Data on Te4As2S(OF6)2 by Materials Project

Dataset · Fri May 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1272108· OSTI ID:1272108

As2Te4S(OF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two As2Te4S(OF6)2 clusters. there are two inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. In the second As1+ site, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+, one O2-, and one F1- atom. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–Te bond lengths. The Te–O bond length is 3.00 Å. The Te–F bond length is 3.07 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (2.90 Å) and one longer (2.96 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two Te4+ atoms. The Te–Te bond length is 2.72 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) Te–F bond lengths. S2- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ and two Te4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As1+ and two Te4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As1+ and one Te4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1272108
• Report Number(s): mp-561487
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-F-O-S-Te
Te4As2S(OF6)2
crystal structure