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DOE OSTI2020

Materials Data on HgBrCl by Materials Project

HgClBr is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromo(chloro)mercury molecules. Hg2+ is bonded in a linear geometry to one Br1- and one Cl1- atom. The Hg–Br bond length is 2.44 Å. The Hg–Cl bond length is 2.33 Å. Br1- is bonded in a single-bond geometry to one Hg2+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2N by Materials Project

Sr2N is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two ammonia molecules and two Sr clusters. In each Sr cluster, Sr is bonded in a single-bond geometry to one Sr atom. The Sr–Sr bond length is 4.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTeH6C2Cl3 by Materials Project

AlC2H6TeCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeCl3 clusters. Al3+ is bonded in a distorted tetrahedral geometry to one Te2- and three Cl1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(BrO)6 by Materials Project

Mg(OBr)6Te is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four tellurium molecules and four Mg(OBr)6 clusters. In each Mg(OBr)6 cluster, Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.14 Å. O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te by Materials Project

Te is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Te sites. In the first Te site, Te is bonded to six Te atoms to form a mixture of distorted edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Te–Te bond distances ranging from 3.06–3.46 Å. In the second Te site, Te is bonded to six Te atoms to form a mixture of distorted edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both Te–Te bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Te3 by Materials Project

(YbTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two ytterbium telluride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuNCl3 by Materials Project

AuNCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuNCl3 clusters. Au5+ is bonded in a rectangular see-saw-like geometry to one N2- and three Cl1- atoms. The Au–N bond length is 1.93 Å. There are two shorter (2.31 Å) and one longer (2.35 Å) Au–Cl bond lengths. N2- is bonded in a single-bond geometry to one Au5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(Br3O4)2 by Materials Project

Te(O2)3(BrO)2(Br)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four hypobromous acid molecules, two tellurium molecules, and four trioxidane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Te(BrO)6 by Materials Project

(NaBrO3)2Te(Br)4 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of eight hydrobromic acid molecules; two tellurium molecules; and two NaBrO3 ribbons oriented in the (0, 0, 1) direction. In each NaBrO3 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (3.01 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.86 Å) Na–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Br1+ atom. The O–Br bond length is 1.79 Å. Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ThO3 by Materials Project

K2ThO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four ThO6 octahedra, edges with four ThO6 octahedra, and edges with eight KO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. All K–O bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four ThO6 octahedra, edges with four ThO6 octahedra, and edges with eight KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with nine KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are four shorter (2.35 Å) and two longer (2.37 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with nine KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (2.35 Å) and four longer (2.36 Å) Th–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Th4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Th4+ atoms. In the third O2- site, O2- is bonded to four K1+ and two Th4+ atoms to form a mixture of distorted corner and edge-sharing OK4Th2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
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Materials Data on SbS4N3 by Materials Project

SbN3S4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one SbN3S4 cluster. Sb3+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.54 Å) and one longer (2.71 Å) Sb–S bond lengths. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.58 Å. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Sb3+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sb3+ and one N+1.67+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+1.67+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2H8N by Materials Project

B3H8B(NH4)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four B(NH4)2 clusters and four B3H8 clusters. In each B(NH4)2 cluster, B3- is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In each B3H8 cluster, there are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeSeS by Materials Project

MnFeSeS is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to three equivalent Se2- and three equivalent S2- atoms. All Mn–Se bond lengths are 2.71 Å. All Mn–S bond lengths are 2.17 Å. Fe2+ is bonded in a 6-coordinate geometry to three equivalent Se2- and three equivalent S2- atoms. All Fe–Se bond lengths are 2.72 Å. All Fe–S bond lengths are 2.19 Å. Se2- is bonded to three equivalent Mn2+ and three equivalent Fe2+ atoms to form distorted edge-sharing SeMn3Fe3 octahedra. S2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe2SeF6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7WBr5O by Materials Project

WOBr4(Te)5Te2Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Br clusters; and two WOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te2Br cluster, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.30 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Te+0.57+ atoms. In each WOBr4 ribbon, W3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.91 Å) and one longer (1.98 Å) W–O bond length. There are two shorter (2.56 Å) and two longer (2.57 Å) W–Br bond lengths. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe14(IrBr8)2 by Materials Project

(Ir)2InBr4(Te)7(Te2Br3)2(TeBr2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iridium molecules, fourteen tellurium molecules, two InBr4 clusters, two Te2Br3 clusters, and two TeBr2 clusters. In each InBr4 cluster, In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 2.54–2.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In each Te2Br3 cluster, there are four inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a 1-coordinate geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.45 Å. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. In the fourth Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In each TeBr2 cluster, there are three inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.33 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.94 Å) Te–Br bond lengths. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te+0.29+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBr3N5 by Materials Project

CoN5Br3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Br3 clusters. Co4+ is bonded in a 4-coordinate geometry to five N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.56–2.15 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to one Co4+, two equivalent N+1.40-, and one Br1+ atom. Both N–N bond lengths are 1.28 Å. The N–Br bond length is 2.01 Å. In the second N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ atom. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.89 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to one Co4+ and one N+1.40- atom. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Te6RuBr8 by Materials Project

RuTeTe5Br8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ruthenium molecules, four tellurium molecules, and four Te5Br8 clusters. In each Te5Br8 cluster, there are five inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.16 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.04 Å. In the third Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–3.05 Å. In the fourth Te1+ site, Te1+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.56–3.34 Å. In the fifth Te1+ site, Te1+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.78 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te1+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te1+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te1+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms.

36 MATERIALS SCIENCE↗