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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2TeSeF10 by Materials Project

Sb2TeSeF10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.61 Å. In the second Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.02 Å. In the third Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the fourth Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded in a distorted pentagonal planar geometry to two equivalent Se2- and three F1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Te–Se bond lengths. There are a spread of Te–F bond distances ranging from 2.75–2.98 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Te4+ and six F1- atoms. There are a spread of Se–F bond distances ranging from 3.13–3.53 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and two equivalent Se2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe(SeF3)2 by Materials Project

SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length is 2.41 Å. There are a spread of Se–F bond distances ranging from 2.94–3.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Se–F bond distances ranging from 1.80–2.30 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to one Te4+, two Se+1.50-, and three F1- atoms. The Se–Se bond length is 2.35 Å. There are a spread of Se–F bond distances ranging from 3.21–3.30 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Se–F bond length is 1.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se+1.50- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one Se+1.50- atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te3(SeF4)3 by Materials Project

Sb2Te3(SeF4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three Se2- and one F1- atom. There are a spread of Te–Se bond distances ranging from 2.49–3.45 Å. The Te–F bond length is 3.02 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to two Se2- and one F1- atom. There are one shorter (2.54 Å) and one longer (2.63 Å) Te–Se bond lengths. The Te–F bond length is 2.85 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Se2- 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 (2.77 Å) and one longer (2.99 Å) Te–F bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Te4+ and two F1- atoms. There are one shorter (3.00 Å) and one longer (3.09 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Te4+ and three F1- atoms. There are a spread of Se–F bond distances ranging from 3.05–3.49 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te4+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.21–3.35 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and two Se2- atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Se2- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+, one Te4+, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe2SeF6 by Materials Project

TeSb2Te3(SeF6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four tellurium molecules and one Sb2Te3(SeF6)2 framework. In the Sb2Te3(SeF6)2 framework, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are three inequivalent Te+1.50+ sites. In the first Te+1.50+ site, Te+1.50+ is bonded in a distorted single-bond geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.65 Å. The Te–F bond length is 2.88 Å. In the second Te+1.50+ site, Te+1.50+ is bonded in a 1-coordinate geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.61 Å. The Te–F bond length is 2.83 Å. In the third Te+1.50+ site, Te+1.50+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Te+1.50+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te+1.50+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.24–3.39 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se2- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗