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DOE OSTI2020

Materials Data on Te2Br by Materials Project

Te2Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Te2Br 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 T-shaped geometry to three Te atoms. There are two shorter (2.87 Å) and one longer (3.00 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.98 Å. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. Both Te–Te bond lengths are 2.89 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.92 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ag7Te4 by Materials Project

Ag7Te4 is Magnesium tetraboride-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to five Ag1+ and three Te+1.75- atoms. There are a spread of Ag–Ag bond distances ranging from 2.71–2.91 Å. There are one shorter (2.89 Å) and two longer (3.32 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to seven Ag1+ atoms. There are one shorter (2.67 Å) and six longer (3.14 Å) Ag–Ag bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and three Te+1.75- atoms. Both Ag–Ag bond lengths are 3.19 Å. There are one shorter (2.84 Å) and two longer (3.03 Å) Ag–Te bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four equivalent Te+1.75- atoms. Both Ag–Ag bond lengths are 2.84 Å. All Ag–Te bond lengths are 3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent Te+1.75- atoms. All Ag–Te bond lengths are 2.77 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 1-coordinate geometry to seven Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.33 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te+1.75- atoms. Both Te–Te bond lengths are 2.85 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4I by Materials Project

TaTe4I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ta3+ is bonded in a distorted single-bond geometry to three Te+0.50- atoms. There are a spread of Ta–Te bond distances ranging from 1.64–3.50 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a distorted single-bond geometry to one Ta3+ atom. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to three Te+0.50- and one I1- atom. There are a spread of Te–Te bond distances ranging from 2.83–3.06 Å. The Te–I bond length is 3.59 Å. In the third Te+0.50- site, Te+0.50- is bonded in a distorted single-bond geometry to two Te+0.50- and one I1- atom. The Te–Te bond length is 2.20 Å. The Te–I bond length is 2.35 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Te+0.50- atoms. I1- is bonded in a 1-coordinate geometry to two Te+0.50- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2Te5Pd3 by Materials Project

Ta2Pd3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Pd3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.84–3.05 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Ta and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.65–2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. Both Pd–Pd bond lengths are 2.71 Å. There are a spread of Pd–Te bond distances ranging from 2.68–3.09 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.68–3.06 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to two Ta and two equivalent Pd atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Si19Te8 by Materials Project

(Si)3(Si2Te)8 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of eighteen silicone molecules and six Si2Te clusters. In each Si2Te cluster, there are six inequivalent Si+0.63+ sites. In the first Si+0.63+ site, Si+0.63+ is bonded in a linear geometry to two Te+1.50- atoms. There are one shorter (2.77 Å) and one longer (3.07 Å) Si–Te bond lengths. In the second Si+0.63+ site, Si+0.63+ is bonded in a linear geometry to two Te+1.50- atoms. There are one shorter (2.64 Å) and one longer (3.10 Å) Si–Te bond lengths. In the third Si+0.63+ site, Si+0.63+ is bonded in a single-bond geometry to one Te+1.50- atom. The Si–Te bond length is 2.62 Å. In the fourth Si+0.63+ site, Si+0.63+ is bonded in a single-bond geometry to one Te+1.50- atom. The Si–Te bond length is 2.63 Å. In the fifth Si+0.63+ site, Si+0.63+ is bonded in a single-bond geometry to one Te+1.50- atom. The Si–Te bond length is 2.70 Å. In the sixth Si+0.63+ site, Si+0.63+ is bonded in a linear geometry to two Te+1.50- atoms. There are one shorter (2.64 Å) and one longer (3.10 Å) Si–Te bond lengths. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Si+0.63+ atoms to form distorted corner-sharing TeSi4 tetrahedra. In the second Te+1.50- site, Te+1.50- is bonded in a trigonal non-coplanar geometry to three Si+0.63+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted bent 120 degrees geometry to two Si+0.63+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded to four Si+0.63+ atoms to form distorted corner-sharing TeSi4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ge(TePd4)2 by Materials Project

Ge(Pd4Te)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pd, one Ge, and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.36 Å. The Pd–Ge bond length is 2.61 Å. There are one shorter (2.70 Å) and one longer (2.78 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to six Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.24 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.79 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd, one Ge, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.09 Å. The Pd–Ge bond length is 2.58 Å. All Pd–Te bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ge, and three equivalent Te atoms. There are three shorter (2.82 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–Ge bond length is 2.50 Å. All Pd–Te bond lengths are 2.86 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd, one Ge, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.08 Å. The Pd–Ge bond length is 2.59 Å. All Pd–Te bond lengths are 2.81 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.90 Å. There are one shorter (2.64 Å) and three longer (2.80 Å) Pd–Te bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd, two Ge, and two Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.17 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–Ge bond lengths. There are one shorter (2.84 Å) and one longer (2.92 Å) Pd–Te bond lengths. In the eighth Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, two Ge, and two Te atoms. There are one shorter (2.55 Å) and one longer (2.81 Å) Pd–Ge bond lengths. There are one shorter (2.69 Å) and one longer (2.93 Å) Pd–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Pd atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the second Te site, Te is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsTe4 by Materials Project

CsTe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te+0.25- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.16 Å. There are four inequivalent Te+0.25- sites. In the first Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two Te+0.25- atoms. There are one shorter (2.83 Å) and one longer (2.96 Å) Te–Te bond lengths. In the second Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Te+0.25- atoms. There are a spread of Te–Te bond distances ranging from 2.80–3.37 Å. In the third Te+0.25- site, Te+0.25- is bonded in a 6-coordinate geometry to one Cs1+ and five Te+0.25- atoms. There are one shorter (2.91 Å) and one longer (3.60 Å) Te–Te bond lengths. In the fourth Te+0.25- site, Te+0.25- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Te+0.25- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er7(TeAu)2 by Materials Project

Er7Au2Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Er–Au bond lengths are 2.93 Å. There are one shorter (3.06 Å) and two longer (3.17 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (3.00 Å) and one longer (3.60 Å) Er–Au bond lengths. Both Er–Te bond lengths are 3.23 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three Au and one Te atom. There are two shorter (2.90 Å) and one longer (3.49 Å) Er–Au bond lengths. The Er–Te bond length is 3.10 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.97 Å) and one longer (3.71 Å) Er–Au bond lengths. Both Er–Te bond lengths are 3.18 Å. In the fifth Er site, Er is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Er–Au bond lengths are 2.99 Å. Both Er–Te bond lengths are 3.18 Å. In the sixth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Er–Au bond lengths are 2.92 Å. There are one shorter (3.06 Å) and two longer (3.24 Å) Er–Te bond lengths. In the seventh Er site, Er is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Er–Au bond lengths are 3.07 Å. Both Er–Te bond lengths are 3.19 Å. In the eighth Er site, Er is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Er–Au bond lengths are 3.20 Å. Both Er–Te bond lengths are 3.07 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Er atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to eight Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Au(OF5)4 by Materials Project

AuTe4(OF5)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuTe4(OF5)4 cluster. Au is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Au–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.86–1.89 Å. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Au and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Au and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Cl by Materials Project

Te2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Te2Cl 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 T-shaped geometry to three Te atoms. There are two shorter (2.87 Å) and one longer (3.03 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a distorted L-shaped geometry to two equivalent Te and two equivalent Cl atoms. Both Te–Te bond lengths are 2.85 Å. Both Te–Cl bond lengths are 2.86 Å. In the third Te site, Te is bonded in a distorted L-shaped geometry to two equivalent Te and two equivalent Cl atoms. Both Te–Cl bond lengths are 2.80 Å. In the fourth Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Te atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(ThTe3)2 by Materials Project

Cs(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded to eight Te+1.50- atoms to form distorted face-sharing CsTe8 hexagonal bipyramids. There are four shorter (3.90 Å) and four longer (3.99 Å) Cs–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.34 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.33 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.19 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.04 Å) and one longer (3.23 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Te4Xe(OF5)4 by Materials Project

XeTe4(OF5)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one XeTe4(OF5)4 cluster. Xe is bonded in a square co-planar geometry to four O atoms. All Xe–O bond lengths are 2.16 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te4Xe3(O2F13)2 by Materials Project

(XeF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six XeF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.87 Å. There is two shorter (1.88 Å) and three longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te4Kr3(O2F13)2 by Materials Project

(KrF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six KrF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.89 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. Both Kr–F bond lengths are 1.94 Å. F is bonded in a single-bond geometry to one Kr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7(TeAu)2 by Materials Project

Ho7(AuTe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.95 Å. There are one shorter (3.07 Å) and two longer (3.19 Å) Ho–Te bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.23 Å. In the third Ho site, Ho is bonded in a 2-coordinate geometry to three Au and one Te atom. There are two shorter (2.92 Å) and one longer (3.50 Å) Ho–Au bond lengths. The Ho–Te bond length is 3.12 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.97 Å) and one longer (3.77 Å) Ho–Au bond lengths. Both Ho–Te bond lengths are 3.18 Å. In the fifth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.19 Å. In the sixth Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.25 Å) Ho–Te bond lengths. In the seventh Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.08 Å. Both Ho–Te bond lengths are 3.22 Å. In the eighth Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.22 Å. Both Ho–Te bond lengths are 3.08 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Ho atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Ho atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Ho atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K2SnTe5 by Materials Project

K2SnTe5 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Te+0.80- atoms. There are four shorter (3.82 Å) and four longer (3.83 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. All K–Te bond lengths are 3.64 Å. Sn2+ is bonded in a tetrahedral geometry to four Te+0.80- atoms. All Sn–Te bond lengths are 2.82 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four K1+, one Sn2+, and one Te+0.80- atom. The Te–Te bond length is 3.05 Å. In the second Te+0.80- site, Te+0.80- is bonded in a square co-planar geometry to four Te+0.80- atoms. Both Te–Te bond lengths are 3.07 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four K1+, one Sn2+, and one Te+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SnTe4 by Materials Project

Cs2SnTe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.25 Å. Sn4+ is bonded in a tetrahedral geometry to four Te+1.50- atoms. There are a spread of Sn–Te bond distances ranging from 2.79–2.88 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to six equivalent Cs1+, one Sn4+, and one Te+1.50- atom. The Te–Te bond length is 3.43 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Sn4+, and three Te+1.50- atoms. Both Te–Te bond lengths are 3.64 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sn4+, and two Te+1.50- atoms. The Te–Te bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Te2Cl by Materials Project

Ag5Te2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twenty inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.94 Å. Both Ag–Te bond lengths are 2.79 Å. The Ag–Cl bond length is 2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.06 Å. There are a spread of Ag–Te bond distances ranging from 2.80–2.97 Å. The Ag–Cl bond length is 2.89 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. The Ag–Ag bond length is 2.86 Å. There are one shorter (2.83 Å) and one longer (2.89 Å) Ag–Te bond lengths. There are one shorter (2.66 Å) and one longer (2.73 Å) Ag–Cl bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.17 Å. The Ag–Cl bond length is 2.79 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.02–3.10 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.07 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.95 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are one shorter (2.87 Å) and one longer (2.92 Å) Ag–Te bond lengths. There are one shorter (2.68 Å) and one longer (2.97 Å) Ag–Cl bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to seven Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.98–3.02 Å. There are a spread of Ag–Te bond distances ranging from 2.92–3.06 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.96 Å. There are a spread of Ag–Te bond distances ranging from 2.80–2.90 Å. The Ag–Cl bond length is 3.17 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.41 Å. The Ag–Cl bond length is 2.80 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.13 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.02 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.02 Å. The Ag–Cl bond length is 2.88 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+, three Te2-, and one Cl1- atom. There are one shorter (2.91 Å) and one longer (2.96 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.88–3.00 Å. The Ag–Cl bond length is 3.23 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+, three Te2-, and one Cl1- atom. There are one shorter (2.96 Å) and one longer (3.02 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.58 Å. The Ag–Cl bond length is 2.74 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.85 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) Ag–Cl bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.80–3.45 Å. The Ag–Cl bond length is 2.91 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.79 Å. In the seventeenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+, four Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.79–3.55 Å. The Ag–Cl bond length is 3.00 Å. In the eighteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, four Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.62 Å. The Ag–Cl bond length is 2.81 Å. In the nineteenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.99 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.09 Å. The Ag–Cl bond length is 3.04 Å. In the twentieth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are one shorter (2.74 Å) and one longer (3.13 Å) Ag–Cl bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗