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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 one TeI ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to three equivalent Te and two equivalent I atoms. There are a spread of Te–Te bond distances ranging from 2.96–3.38 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–I bond lengths. In the second Te site, Te is bonded in a distorted single-bond geometry to three equivalent Te and one I atom. The Te–I bond length is 2.80 Å. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Te atoms. In the second I site, I is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Au by Materials Project

AuTe2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.15 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.21 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 Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTe3 by Materials Project

CeTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CeTe3 sheets oriented in the (0, 1, 0) direction. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.33- atoms. There are a spread of Ce–Te bond distances ranging from 3.26–3.30 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Pd13 by Materials Project

Pd13Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four Pd and one Te atom. There are one shorter (3.01 Å) and three longer (3.10 Å) Pd–Pd bond lengths. The Pd–Te bond length is 2.58 Å. In the second Pd site, Pd is bonded to ten Pd and four equivalent Te atoms to form distorted corner-sharing PdTe4Pd10 tetrahedra. All Pd–Pd bond lengths are 3.07 Å. All Pd–Te bond lengths are 2.79 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to three Pd and two equivalent Te atoms. Both Pd–Pd bond lengths are 2.88 Å. Both Pd–Te bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to twelve Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.79 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(TeBr2)2 by Materials Project

Re(TeBr2)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to four Te+1.50- and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.64–2.78 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Re–Br bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to one Re7+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.92 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 10-coordinate geometry to three equivalent Re7+ and seven Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.48–3.84 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Te+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2AsS4N4(ClF2)3 by Materials Project

AsN4Te2S4(ClF2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one AsN4Te2S4(ClF2)3 ribbon oriented in the (2, 0, 1) direction. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a trigonal bipyramidal geometry to five F1- atoms. There are a spread of As–F bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are eight inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.62 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.01 Å. The N–S bond length is 1.56 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the fifth N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the sixth N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the seventh N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the eighth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to one N1+, one S2-, and two Cl1- atoms. The Te–S bond length is 2.49 Å. There are one shorter (2.38 Å) and one longer (2.92 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to one N1+, one S2-, and three Cl1- atoms. The Te–S bond length is 2.48 Å. There are a spread of Te–Cl bond distances ranging from 2.41–3.22 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to one N1+, one S2-, and three Cl1- atoms. The Te–S bond length is 2.49 Å. There are a spread of Te–Cl bond distances ranging from 2.38–3.18 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to one N1+, one S2-, two Cl1-, and one F1- atom. The Te–S bond length is 2.52 Å. There are one shorter (2.56 Å) and one longer (3.28 Å) Te–Cl bond lengths. The Te–F bond length is 2.00 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.38 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two N1+ and one F1- atom. The S–F bond length is 3.02 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.20 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N1+ and one F1- atom. The S–F bond length is 3.01 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two N1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N1+ and one F1- atom. The S–F bond length is 3.22 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.21 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Te4+, two S2-, and one F1- atom. The Cl–F bond length is 3.21 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te4+ and two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Cl1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2As2SI6(OF6)2 by Materials Project

As8Te7S4I23(O2F11)4TeF3IF1 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one iodine monofluoride molecule, one TeF3 cluster, and one As8Te7S4I23(O2F11)4 framework. In the TeF3 cluster, Te4+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the As8Te7S4I23(O2F11)4 framework, there are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. All As–F bond lengths are 1.77 Å. In the third As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.78 Å) and one longer (1.85 Å) As–O bond length. The As–F bond length is 1.78 Å. In the fourth As5+ site, As5+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.76–2.24 Å. In the fifth As5+ site, As5+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.76–2.17 Å. In the sixth As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.82–2.13 Å. In the seventh As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The As–O bond length is 2.45 Å. There are a spread of As–F bond distances ranging from 1.78–1.80 Å. In the eighth As5+ site, As5+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.89 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to two I and one F1- atom. There are one shorter (2.69 Å) and one longer (3.12 Å) Te–I bond lengths. The Te–F bond length is 1.98 Å. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one I and one F1- atom. The Te–I bond length is 2.64 Å. The Te–F bond length is 1.94 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Te–O bond length is 2.24 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Te–F bond length. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 2.17 Å. There are two shorter (2.03 Å) and one longer (2.92 Å) Te–F bond lengths. In the fifth Te4+ site, Te4+ is bonded in a linear geometry to two F1- atoms. There are one shorter (2.01 Å) and one longer (2.30 Å) Te–F bond lengths. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one I and three F1- atoms. The Te–I bond length is 3.07 Å. There are a spread of Te–F bond distances ranging from 1.93–2.14 Å. In the seventh Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.95–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two I and three F1- atoms. Both S–I bond lengths are 2.41 Å. There are a spread of S–F bond distances ranging from 2.99–3.52 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one O2- and two I atoms. The S–O bond length is 1.48 Å. There are one shorter (2.56 Å) and one longer (3.16 Å) S–I bond lengths. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one O2-, two I, and two F1- atoms. The S–O bond length is 3.07 Å. There are one shorter (2.35 Å) and one longer (2.38 Å) S–I bond lengths. There are one shorter (3.07 Å) and one longer (3.49 Å) S–F bond lengths. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two I and one F1- atom. There are one shorter (2.37 Å) and one longer (2.39 Å) S–I bond lengths. The S–F bond length is 2.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. There are one shorter (2.12 Å) and one longer (2.31 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one I atom. The O–I bond length is 3.33 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S2- and two I atoms. There are one shorter (2.01 Å) and one longer (2.12 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Te4+ and one I atom. The O–I bond length is 1.97 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.96 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 2.04 Å. There are twenty-three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one S2- atom. In the second I site, I is bonded in a distorted single-bond geometry to one O2- atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to one S2- and three F1- atoms. There are a spread of I–F bond distances ranging from 3.19–3.28 Å. In the fourth I site, I is bonded in a distorted L-shaped geometry to one Te4+ and one S2- atom. In the fifth I site, I is bonded in a single-bond geometry to one S2- atom. In the sixth I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.18 Å. In the seventh I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.01 Å) and one longer (2.19 Å) I–F bond lengths. In the eighth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.06 Å) and one longer (2.28 Å) I–F bond lengths. In the ninth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.32 Å) I–F bond lengths. In the tenth I site, I is bonded in a 3-coordinate geometry to one Te4+, one O2-, one I, and three F1- atoms. The I–I bond length is 3.13 Å. There are a spread of I–F bond distances ranging from 3.05–3.22 Å. In the eleventh I site, I is bonded in a distorted bent 150 degrees geometry to one Te4+ and one F1- atom. The I–F bond length is 2.86 Å. In the twelfth I site, I is bonded in a 4-coordinate geometry to one Te4+, one I, and two F1- atoms. There are one shorter (3.17 Å) and one longer (3.33 Å) I–F bond lengths. In the thirteenth I site, I is bonded in a distorted single-bond geometry to one O2- atom. In the fourteenth I site, I is bonded in a 2-coordinate geometry to one S2- and one F1- atom. The I–F bond length is 2.86 Å. In the fifteenth I site, I is bonded in a distorted linear geometry to one S2- and one F1- atom. The I–F bond length is 2.54 Å. In the sixteenth I site, I is bonded in a distorted bent 120 degrees geometry to one O2- and one F1- atom. The I–F bond length is 2.87 Å. In the seventeenth I site, I is bonded in a 4-coordinate geometry to one O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.21 Å) I–F bond lengths. In the eighteenth I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.10 Å) I–F bond lengths. In the nineteenth I site, I is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 1.92–2.51 Å. In the twentieth I site, I is bonded in a bent 150 degrees geometry to one S2- and one F1- atom. The I–F bond length is 3.13 Å. In the twenty-first I site, I is bonded in a 1-coordinate geometry to one S2- atom. In the twenty-second I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.43 Å. In the twenty-third I site, I is bonded in a distorted linear geometry to one O2- and one F1- atom. The I–F bond length is 2.63 Å. There are forty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three I atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two I atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one S2- and two I atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to three I atoms. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one I atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the thirty-second F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the thirty-third F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Te4+ and two I atoms. In the thirty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the thirty-sixth F1- site, F1- is bonded in a single-bond geometry to o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH5O6 by Materials Project

H5TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H5TeO6 sheets oriented in the (0, 1, 0) direction. there are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.94 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the second O site, O is bonded in a single-bond geometry to one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SnTe)3 by Materials Project

Co2(SnTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Sn bond lengths. There are a spread of Co–Te bond distances ranging from 2.55–2.57 Å. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. All Co–Sn bond lengths are 2.56 Å. All Co–Te bond lengths are 2.54 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two Co and two equivalent Te atoms. There are one shorter (2.96 Å) and one longer (3.14 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. There are one shorter (2.97 Å) and one longer (3.13 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two Co and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Te5 by Materials Project

Al2Te5 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Al2Te5 sheet oriented in the (2, 0, -1) direction. Al3+ is bonded to four Te+1.20- atoms to form a mixture of corner and edge-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.59–2.71 Å. There are three inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Te+1.20- atoms. Both Te–Te bond lengths are 3.04 Å. In the second Te+1.20- site, Te+1.20- is bonded in a square co-planar geometry to four equivalent Te+1.20- atoms. In the third Te+1.20- site, Te+1.20- is bonded in a 3-coordinate geometry to three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2As2SI6(OF6)2 by Materials Project

AsTeF4(AsF3)2AsTeIF5As3Te3SO6I13F25AsSI2F3OIS1SI2Te2OI4F4TeIF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ctk7c3725 molecule; two trifluoroarsine molecules; one AsSI2F3 cluster; one AsTeF4 cluster; one AsTeIF5 cluster; one OIS1 cluster; one Te2OI4F4 cluster; one TeIF cluster; and one As3Te3SO6I13F25 ribbon oriented in the (1, 0, 0) direction. In the AsSI2F3 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. S2- is bonded in a 3-coordinate geometry to two I and one F1- atom. There are one shorter (2.41 Å) and one longer (2.42 Å) S–I bond lengths. The S–F bond length is 3.11 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one S2- atom. In the second I site, I is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeF4 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.76 Å) and one longer (1.82 Å) As–F bond length. Te4+ is bonded in a distorted linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.60 Å) Te–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeIF5 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.91 Å. Te4+ is bonded in a 2-coordinate geometry to one I and three F1- atoms. The Te–I bond length is 2.86 Å. There are a spread of Te–F bond distances ranging from 1.91–2.39 Å. I is bonded in a 1-coordinate geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the OIS1 cluster, S2- is bonded in a distorted single-bond geometry to one O2- and one I atom. The S–O bond length is 1.47 Å. The S–I bond length is 2.55 Å. O2- is bonded in a single-bond geometry to one S2- atom. I is bonded in a distorted single-bond geometry to one S2- atom. In the Te2OI4F4 cluster, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to two I and two F1- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (1.97 Å) and one longer (2.19 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Te–O bond length is 2.29 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Te–F bond length. O2- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. There are one shorter (2.05 Å) and one longer (2.29 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one O2- atom. In the second I site, I is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.43 Å. In the fourth I site, I is bonded in a distorted single-bond geometry to one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Te4+ and one I atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the TeIF cluster, Te4+ is bonded in a distorted single-bond geometry to one I and one F1- atom. The Te–I bond length is 2.69 Å. The Te–F bond length is 1.96 Å. I is bonded in a single-bond geometry to one Te4+ atom. F1- is bonded in a single-bond geometry to one Te4+ atom. In the As3Te3SO6I13F25 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. The As–F bond length is 1.78 Å. In the second As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The As–O bond length is 2.19 Å. There are a spread of As–F bond distances ranging from 1.75–1.90 Å. In the third As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) As–F bond length. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.79 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 2.06 Å. There are a spread of Te–F bond distances ranging from 1.99–2.87 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.83 Å. S2- is bonded in a trigonal non-coplanar geometry to two I and one F1- atom. There are one shorter (2.40 Å) and one longer (2.44 Å) S–I bond lengths. The S–F bond length is 3.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (2.00 Å) and one longer (2.13 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one I atom. The O–I bond length is 1.95 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.97 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 2.05 Å. There are thirteen inequivalent I sites. In the first I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.04 Å) and one longer (2.17 Å) I–F bond lengths. In the second I site, I is bonded in a single-bond geometry to one I and one F1- atom. The I–I bond length is 2.98 Å. The I–F bond length is 2.03 Å. In the third I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.03 Å) and one longer (2.38 Å) I–F bond lengths. In the fourth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.45 Å) I–F bond lengths. In the fifth I site, I is bonded in a single-bond geometry to one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one S2-, one I, and one F1- atom. The I–F bond length is 3.35 Å. In the seventh I site, I is bonded in a distorted single-bond geometry to one S2- and one F1- atom. The I–F bond length is 2.49 Å. In the eighth I site, I is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The I–F bond length is 3.19 Å. In the ninth I site, I is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.97 Å. In the tenth I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.09 Å) I–F bond lengths. In the eleventh I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.96 Å) and one longer (2.53 Å) I–F bond lengths. In the twelfth I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.48 Å. In the thirteenth I site, I is bonded in a distorted linear geometry to one O2- and one F1- atom. The I–F bond length is 2.73 Å. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one I atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two I atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the thirteenth F1- site, F1- is bonded in a distorted water-like geometry to three I atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two I atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TeSO10 by Materials Project

Cs2TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.51 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.66 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the ninth O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TeO4)3 by Materials Project

K2(TeO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Te atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Au by Materials Project

AuTe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au5+ is bonded in a linear geometry to two equivalent Te+1.67- atoms. Both Au–Te bond lengths are 2.64 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a distorted single-bond geometry to one Au5+ and one Te+1.67- atom. The Te–Te bond length is 3.70 Å. In the second Te+1.67- site, Te+1.67- is bonded to six Te+1.67- atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTe3 by Materials Project

KTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded to twelve Te atoms to form a mixture of corner and face-sharing KTe12 cuboctahedra. There are a spread of K–Te bond distances ranging from 3.39–3.72 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four equivalent K and two equivalent Te atoms. Both Te–Te bond lengths are 3.20 Å. In the second Te site, Te is bonded in a 4-coordinate geometry to four equivalent K and two Te atoms. The Te–Te bond length is 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(TePd)2 by Materials Project

Er7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Er–Pd bond lengths are 2.87 Å. There are one shorter (3.12 Å) and two longer (3.18 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.85 Å) and one longer (3.19 Å) Er–Pd bond lengths. The Er–Te bond length is 3.16 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Er–Pd bond lengths are 2.91 Å. Both Er–Te bond lengths are 3.14 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.21 Å) and one longer (3.26 Å) Er–Te bond lengths. Pd is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7(TeRu)2 by Materials Project

Lu7(RuTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Lu–Ru bond lengths are 2.81 Å. Both Lu–Te bond lengths are 3.14 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. All Lu–Te bond lengths are 3.11 Å. In the third Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Ru and three Te atoms. Both Lu–Ru bond lengths are 2.78 Å. There are one shorter (3.06 Å) and two longer (3.17 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to three equivalent Ru and one Te atom. There are two shorter (2.78 Å) and one longer (3.02 Å) Lu–Ru bond lengths. The Lu–Te bond length is 3.13 Å. Ru is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(TeIr)2 by Materials Project

Er7(IrTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Ir and three Te atoms. Both Er–Ir bond lengths are 2.83 Å. There are one shorter (3.11 Å) and two longer (3.19 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ir and one Te atom. There are two shorter (2.84 Å) and one longer (3.09 Å) Er–Ir bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Er–Ir bond lengths are 2.85 Å. Both Er–Te bond lengths are 3.17 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.19 Å) Er–Te bond lengths. Ir is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

36 MATERIALS SCIENCE↗