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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te4As2S(OF6)2 by Materials Project

(Te)2AsTe2F6AsF6SO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, eight tellurium molecules, four AsF6 clusters, and four AsTe2F6 clusters. In each AsF6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. 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 each AsTe2F6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Te4+ is bonded in a 1-coordinate geometry to one F1- atom. The Te–F bond length is 2.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. 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+ and two equivalent Te4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3As2S(OF6)2 by Materials Project

(Te)3AsTeF6AsTe2F6(AsF6)2(SO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, six tellurium molecules, four AsF6 clusters, two AsTe2F6 clusters, and two AsTeF6 clusters. In each AsF6 cluster, 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. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsTe2F6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. There are two inequivalent Te+2.67+ sites. In the first Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one F1- atom. The Te–F bond length is 2.84 Å. In the second Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one F1- atom. The Te–F bond length is 2.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsTeF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Te+2.67+ is bonded in a distorted single-bond geometry to one F1- atom. The Te–F bond length is 2.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4As2S(OF6)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4As2S5(OF6)2 by Materials Project

(AsTe2(SF3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and one AsTe2(SF3)2 sheet oriented in the (1, 0, 0) direction. In the AsTe2(SF3)2 sheet, there are two 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 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a water-like geometry to two S2- atoms. Both Te–S bond lengths are 2.41 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two S2- and two F1- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. There are one shorter (2.97 Å) and one longer (3.07 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. In the fourth Te4+ site, Te4+ is bonded in a T-shaped geometry to two S2- and one F1- atom. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. The Te–F bond length is 2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.26 Å) and one longer (3.39 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.19 Å) and one longer (3.26 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.16 Å) S–F bond lengths. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ 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.

36 MATERIALS SCIENCE↗