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DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on In2Te5 by Materials Project

In2Te5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two In2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.92 Å. In the second In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.93 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a rectangular see-saw-like geometry to four Te+0.80- atoms. There are a spread of Te–Te bond distances ranging from 2.99–3.15 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe5 by Materials Project

UTe5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two UTe5 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of U–Te bond distances ranging from 3.10–3.21 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom. The Te–Te bond length is 2.84 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to one U4+ and two Te+0.80- atoms. The Te–Te bond length is 2.84 Å. In the fifth Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTe4(H3N)6 by Materials Project

Mn(NH3)6(Te)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four Mn(NH3)6 clusters and two Te ribbons oriented in the (1, 0, 0) direction. In each Mn(NH3)6 cluster, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 2.24–2.30 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each Te ribbon, there are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a distorted water-like geometry to three Te+0.50- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.90 Å. In the second Te+0.50- site, Te+0.50- is bonded in a distorted linear geometry to two Te+0.50- atoms. There are one shorter (2.92 Å) and one longer (3.27 Å) Te–Te bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a distorted water-like geometry to two Te+0.50- atoms. In the fourth Te+0.50- site, Te+0.50- is bonded in a distorted water-like geometry to two Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Te3 by Materials Project

Cs5Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.15 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Te+1.67- atoms. Both Cs–Cs bond lengths are 3.42 Å. All Cs–Te bond lengths are 3.73 Å. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight Cs1+ and two equivalent Te+1.67- atoms. There are one shorter (3.11 Å) and one longer (3.72 Å) Te–Te bond lengths. In the second Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Te5 by Materials Project

Nd2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Nd2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are five shorter (3.26 Å) and four longer (3.39 Å) Nd–Te bond lengths. In the second Nd2+ site, Nd2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of Nd–Te bond distances ranging from 3.29–3.37 Å. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five Nd2+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five Nd2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent Nd2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.14 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to four equivalent Nd2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te by Materials Project

Sc2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.98 Å) and one longer (3.16 Å) Sc–Te bond lengths. In the second 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 third Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 trigonal bipyramids. There are a spread of Sc–Te bond distances ranging from 2.94–2.98 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.94 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 square pyramids. There are one shorter (2.87 Å) and four longer (2.93 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.97–3.32 Å. There are three 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 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GeTe4 by Materials Project

K2GeTe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Te+1.50- atoms. There are a spread of K–Te bond distances ranging from 3.61–4.20 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Te+1.50- atoms. There are a spread of K–Te bond distances ranging from 3.65–4.24 Å. Ge4+ is bonded in a tetrahedral geometry to four Te+1.50- atoms. There are a spread of Ge–Te bond distances ranging from 2.55–2.69 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ge4+, and one Te+1.50- atom. The Te–Te bond length is 2.77 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to five K1+ and one Ge4+ atom. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to three K1+, one Ge4+, and one Te+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTe3 by Materials Project

NaTe3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are three shorter (3.19 Å) and three longer (3.26 Å) Na–Te bond lengths. In the second Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (3.23 Å) and three longer (3.24 Å) Na–Te bond lengths. In the third Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are three shorter (3.20 Å) and three longer (3.25 Å) Na–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted linear geometry to two Na and one Te atom. The Te–Te bond length is 2.88 Å. In the second Te site, Te is bonded in a distorted see-saw-like geometry to two Na and two Te atoms. The Te–Te bond length is 2.84 Å. In the third Te site, Te is bonded in a distorted linear geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2(TeO3)3 by Materials Project

Cd2Te3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.54 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra and an edgeedge with one CdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cd–O bond distances ranging from 2.32–2.59 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent CdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.63 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the eighth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Te by Materials Project

Dy2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.19 Å) and one longer (3.27 Å) Dy–Te bond lengths. In the second Dy site, Dy is bonded to five Te atoms to form a mixture of distorted edge and corner-sharing DyTe5 square pyramids. There are a spread of Dy–Te bond distances ranging from 3.04–3.12 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Dy–Te bond distances ranging from 3.10–3.35 Å. In the fourth Dy site, Dy is bonded to five Te atoms to form a mixture of distorted edge and corner-sharing DyTe5 trigonal bipyramids. There are a spread of Dy–Te bond distances ranging from 3.09–3.16 Å. In the fifth Dy site, Dy is bonded in a 4-coordinate geometry to four Te atoms. All Dy–Te bond lengths are 3.13 Å. In the sixth Dy site, Dy is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.18 Å) and one longer (3.34 Å) Dy–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Te site, Te is bonded to seven Dy atoms to form distorted edge-sharing TeDy7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Nd6Sb(TeO8)3 by Materials Project

Li6Nd6Sb(TeO8)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is three shorter (1.95 Å) and one longer (1.96 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.95 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.58 Å. In the second Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.60 Å. In the third Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.59 Å. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.59 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six LiO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the seventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the eighth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the eleventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Sb atom.

36 MATERIALS SCIENCE↗