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DOE OSTI2020

Materials Data on Ga2SbTe4Cl7 by Materials Project

Ga2SbTe4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.38 Å) Ga–Cl bond lengths. Sb3+ is bonded in a distorted see-saw-like geometry to four Te+0.50- atoms. There are a spread of Sb–Te bond distances ranging from 2.87–3.21 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Te+0.50- and two Cl1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (3.63 Å) and one longer (3.95 Å) Te–Cl bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a 8-coordinate geometry to two Te+0.50- and six Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.72–4.05 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.15 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ and two Te+0.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te+0.50- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3I(OF5)3 by Materials Project

Te3I(OF5)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.10 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. The I–F bond length is 2.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Te5N2O21 by Materials Project

Ca6N2Te5O21 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.66 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Ca–O bond distances ranging from 2.25–2.66 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are five inequivalent Te+5.60+ sites. In the first Te+5.60+ site, Te+5.60+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the second Te+5.60+ site, Te+5.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Te–O bond length. In the third Te+5.60+ site, Te+5.60+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the fourth Te+5.60+ site, Te+5.60+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. In the fifth Te+5.60+ site, Te+5.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one N1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and one Te+5.60+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te+5.60+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te+5.60+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form distorted corner-sharing OCa3Te tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te+5.60+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te+5.60+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form distorted corner-sharing OCa3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te+5.60+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one Te+5.60+ atom. In the seventeenth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one N1+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one N1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Te9I4O by Materials Project

Ta4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 1-coordinate geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.83–2.92 Å. The Ta–O bond length is 2.18 Å. The Ta–I bond length is 2.83 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a distorted single-bond geometry to four Te+1.33-, one O2-, and one I1- atom. There are two shorter (2.80 Å) and two longer (2.94 Å) Ta–Te bond lengths. The Ta–O bond length is 1.99 Å. The Ta–I bond length is 2.82 Å. There are five inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.75 Å. The Te–I bond length is 3.58 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 6-coordinate geometry to two Ta+4.50+, one Te+1.33-, and three I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.59–4.23 Å. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+, one Te+1.33-, and two I1- atoms. There are one shorter (3.57 Å) and one longer (4.26 Å) Te–I bond lengths. In the fourth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Te+1.33- atom. In the fifth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to two equivalent Ta+4.50+ and one O2- atom. The Te–O bond length is 2.86 Å. O2- is bonded in a 4-coordinate geometry to four Ta+4.50+ and one Te+1.33- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.50+ and three Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.50+ and three Te+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4Br3 by Materials Project

Ag10Te4Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.83–3.17 Å. The Ag–Br bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 2.97 Å. Both Ag–Te bond lengths are 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.04 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. There are one shorter (2.87 Å) and one longer (2.94 Å) Ag–Te bond lengths. There are one shorter (2.74 Å) and one longer (2.85 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one Ag1+, three Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.09 Å. There are one shorter (2.90 Å) and two longer (2.98 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to ten Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 3.06 Å. Both Ag–Te bond lengths are 2.80 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and one Br1- atom. There are one shorter (2.81 Å) and one longer (2.87 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. There are four inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.59 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to four Ag1+ and two Te+1.75- atoms. The Te–Te bond length is 2.87 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to six Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16Rh11 by Materials Project

Rh11Te16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to two Rh and five Te atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.65–2.89 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.57–2.79 Å. In the third Rh site, Rh is bonded to six Te atoms to form a mixture of distorted corner and face-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–Te bond distances ranging from 2.62–2.85 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to one Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.58–2.73 Å. In the fifth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted corner, edge, and face-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–Te bond distances ranging from 2.64–3.04 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.81 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the fourth Te site, Te is bonded in a distorted T-shaped geometry to three Rh atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the sixth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eighth Te site, Te is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing TeRh4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Te4Cl2O11 by Materials Project

Pu2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pu7+ sites. In the first Pu7+ site, Pu7+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing PuO7 pentagonal bipyramids. There are a spread of Pu–O bond distances ranging from 2.17–2.47 Å. In the second Pu7+ site, Pu7+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing PuO7 pentagonal bipyramids. There are a spread of Pu–O bond distances ranging from 2.13–2.45 Å. There are four inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.13 Å. In the second Te+2.50+ site, Te+2.50+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.87–1.96 Å. The Te–Cl bond length is 2.79 Å. In the third Te+2.50+ site, Te+2.50+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.87–1.97 Å. The Te–Cl bond length is 2.96 Å. In the fourth Te+2.50+ site, Te+2.50+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.89 Å) and one longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.15 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu7+ and one Te+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu7+ and one Te+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu7+ and one Te+2.50+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pu7+ and one Te+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pu7+ and two Te+2.50+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pu7+ and two Te+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu7+ and one Te+2.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Te+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc9Te2 by Materials Project

Sc9Te2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are fourteen inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two Sc and two Te atoms. There are one shorter (3.12 Å) and one longer (3.23 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.22 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.36 Å. Both Sc–Te bond lengths are 2.98 Å. In the third Sc site, Sc is bonded in a distorted L-shaped geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.38 Å. Both Sc–Te bond lengths are 2.95 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to two Sc and two Te atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Sc–Sc bond lengths. There are one shorter (3.00 Å) and one longer (3.23 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.36 Å. Both Sc–Te bond lengths are 2.98 Å. In the seventh Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are a spread of Sc–Sc bond distances ranging from 3.00–3.43 Å. In the eighth Sc site, Sc is bonded in a 1-coordinate geometry to two Sc and one Te atom. The Sc–Sc bond length is 3.14 Å. The Sc–Te bond length is 3.11 Å. In the ninth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. All Sc–Te bond lengths are 3.00 Å. In the tenth Sc site, Sc is bonded in a distorted L-shaped geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.38 Å. Both Sc–Te bond lengths are 2.96 Å. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to one Sc and four Te atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are two shorter (3.00 Å) and one longer (3.44 Å) Sc–Sc bond lengths. In the thirteenth Sc site, Sc is bonded in a 1-coordinate geometry to two Sc and one Te atom. The Sc–Te bond length is 3.11 Å. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Sc and four Te atoms. There are two shorter (3.04 Å) and two longer (3.09 Å) Sc–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4WCl6 by Materials Project

WTe4Cl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.30–2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Te and two equivalent Cl1- atoms. There are a spread of Te–Te bond distances ranging from 2.74–3.11 Å. There are one shorter (3.55 Å) and one longer (3.80 Å) Te–Cl bond lengths. In the second Te site, Te is bonded in a 3-coordinate geometry to two Te and one Cl1- atom. The Te–Te bond length is 2.73 Å. The Te–Cl bond length is 3.42 Å. In the third Te site, Te is bonded in a 4-coordinate geometry to two Te and two Cl1- atoms. The Te–Te bond length is 2.84 Å. There are one shorter (3.46 Å) and one longer (3.57 Å) Te–Cl bond lengths. In the fourth Te site, Te is bonded in a 1-coordinate geometry to two Te and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.65 Å) Te–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Te atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Te atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7As5I by Materials Project

As5Te7I is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded to five Te+1.14- and one I1- atom to form edge-sharing AsTe5I octahedra. There are a spread of As–Te bond distances ranging from 2.73–2.96 Å. The As–I bond length is 3.14 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form AsTe4I2 octahedra that share edges with four AsTe5I octahedra and edges with two equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.72–3.20 Å. Both As–I bond lengths are 3.02 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four AsTe5I octahedra, and an edgeedge with one AsTe5 square pyramid. There are a spread of As–Te bond distances ranging from 2.70–3.15 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to five Te+1.14- atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three AsTe6 octahedra, and edges with two equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of As–Te bond distances ranging from 2.72–3.30 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.66 Å) and two longer (2.75 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to five As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.91 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to three As+1.80+ and two equivalent I1- atoms. Both Te–I bond lengths are 3.88 Å. I1- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te4Pd3 by Materials Project

Pd3Sb2Te4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.78 Å. In the second Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the third Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.73–2.80 Å. In the fourth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the fifth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the sixth Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the seventh Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eighth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the ninth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the tenth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eleventh Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. In the twelfth Pd2+ site, Pd2+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. There are eight inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the second Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the third Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fourth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fifth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the sixth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the seventh Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.93 Å. In the eighth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.97 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.98 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.99 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 3.00 Å. In the fifth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the sixth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the seventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eighth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the ninth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the tenth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eleventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the twelfth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 tetrahedra. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Te4W7O36 by Materials Project

Na8W7Te4O36 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–3.01 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.81 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.00 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.82 Å. In the eighth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with three WO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two WO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of W–O bond distances ranging from 1.78–2.22 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of W–O bond distances ranging from 1.80–2.13 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one TeO5 trigonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of W–O bond distances ranging from 1.80–2.17 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one TeO5 trigonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and a cornercorner with one TeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of W–O bond distances ranging from 1.80–2.09 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of W–O bond distances ranging from 1.78–2.20 Å. In the seventh W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and a cornercorner with one TeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.79–2.10 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.74 Å. In the second Te+5.50+ site, Te+5.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. In the third Te+5.50+ site, Te+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. In the fourth Te+5.50+ site, Te+5.50+ is bonded to five O2- atoms to form TeO5 trigonal bipyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Te–O bond distances ranging from 1.82–2.00 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one Te+5.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one Te+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Te+5.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one O2- atom. The O–O bond length is 1.23 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Te+5.50+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one Te+5.50+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one W6+, and one Te+5.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two W6+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Te+5.50+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the twenty-second O2- site, O2- is bonded to three Na1+ and one W6+ atom to form distorted edge-sharing ONa3W tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one W6+ atom to form distorted edge-sharing ONa3W trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one W6+, and one Te+5.50+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two W6+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ti5(TeO8)3 by Materials Project

La4Ti5(TeO8)3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five TeO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five TeO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of La–O bond distances ranging from 2.44–2.53 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four TeO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the fourth La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four TeO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of La–O bond distances ranging from 2.43–2.53 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Te–O bond distances ranging from 2.04–2.26 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSbTe3 by Materials Project

BaSbTe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven Te atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.65 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to five Te atoms to form distorted SbTe5 square pyramids that share corners with two equivalent SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and edges with three equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sb–Te bond distances ranging from 2.91–3.34 Å. In the second Sb2- site, Sb2- is bonded to six Te atoms to form distorted SbTe6 octahedra that share corners with two equivalent SbTe5 square pyramids, edges with four equivalent SbTe6 octahedra, and edges with three equivalent SbTe5 square pyramids. There are a spread of Sb–Te bond distances ranging from 2.91–3.48 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Sb2- atoms. In the second Te site, Te is bonded to four Ba2+ and one Sb2- atom to form distorted TeBa4Sb trigonal bipyramids that share corners with two equivalent TeSb5 square pyramids, corners with four equivalent TeBa4Sb trigonal bipyramids, and edges with four TeBa4Sb trigonal bipyramids. In the third Te site, Te is bonded to four Ba2+ and one Sb2- atom to form distorted TeBa4Sb trigonal bipyramids that share corners with three equivalent TeSb5 square pyramids, corners with four equivalent TeBa4Sb trigonal bipyramids, and edges with four TeBa4Sb trigonal bipyramids. In the fourth Te site, Te is bonded in a 1-coordinate geometry to one Sb2- and one Te atom. The Te–Te bond length is 3.11 Å. In the fifth Te site, Te is bonded to five Sb2- atoms to form distorted TeSb5 square pyramids that share corners with five TeBa4Sb trigonal bipyramids and edges with four equivalent TeSb5 square pyramids. In the sixth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three Te atoms. Both Te–Te bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeI by Materials Project

TeI crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two TeI ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two Te and one I atom. There are one shorter (2.87 Å) and one longer (2.89 Å) Te–Te bond lengths. The Te–I bond length is 2.78 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to two Te and two I atoms. The Te–Te bond length is 2.87 Å. There are one shorter (3.23 Å) and one longer (3.26 Å) Te–I bond lengths. In the third Te site, Te is bonded in a distorted single-bond geometry to two Te and one I atom. The Te–Te bond length is 2.89 Å. The Te–I bond length is 2.78 Å. In the fourth Te site, Te is bonded in a rectangular see-saw-like geometry to two Te and two I atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Te–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Te atom. In the second I site, I is bonded in a single-bond geometry to one Te atom. In the third I site, I is bonded in an L-shaped geometry to two Te atoms. In the fourth I site, I is bonded in an L-shaped geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Pd9 by Materials Project

Pd9Te4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.25 Å. There are a spread of Pd–Te bond distances ranging from 2.63–2.89 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.13 Å. There are a spread of Pd–Te bond distances ranging from 2.75–3.10 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.05 Å. There are a spread of Pd–Te bond distances ranging from 2.67–3.02 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.22 Å. There are a spread of Pd–Te bond distances ranging from 2.74–3.02 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. There are one shorter (2.83 Å) and one longer (3.04 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.69–2.77 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–2.93 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.83 Å. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. The Pd–Pd bond length is 3.07 Å. There are a spread of Pd–Te bond distances ranging from 2.65–2.81 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are one shorter (2.77 Å) and one longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.67–2.93 Å. In the ninth Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.86 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to nine Pd atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Pd atoms. In the fourth Te site, Te is bonded in a distorted q6 geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7As5I by Materials Project

As5Te7I is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one As5Te7I sheet oriented in the (0, 0, 1) direction. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to two equivalent Te+1.14- and one I1- atom. Both As–Te bond lengths are 2.73 Å. The As–I bond length is 2.72 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form distorted edge-sharing AsTe4I2 octahedra. There are a spread of As–Te bond distances ranging from 2.69–3.38 Å. Both As–I bond lengths are 3.36 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.79–2.99 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.74–3.12 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 5-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.67 Å) and two longer (2.73 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.86 Å. I1- is bonded in a distorted single-bond geometry to three As+1.80+ and one Te+1.14- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Te9I4O by Materials Project

Nb4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.83–2.93 Å. The Nb–O bond length is 2.18 Å. The Nb–I bond length is 2.85 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.80–3.19 Å. The Nb–O bond length is 2.00 Å. The Nb–I bond length is 2.83 Å. There are five inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.74 Å. The Te–I bond length is 3.56 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 12-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–I bond length is 3.59 Å. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.59 Å. In the fourth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to four Nb+4.50+ and one O2- atom. The Te–O bond length is 2.87 Å. In the fifth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.56 Å. O2- is bonded in a 4-coordinate geometry to four Nb+4.50+ and one Te+1.33- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms.

36 MATERIALS SCIENCE↗