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DOE OSTI2020

Materials Data on MgCdTe by Materials Project

CdMgTe crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to two equivalent Cd and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Mg–Cd bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Mg–Te bond lengths. Cd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Te atoms. There are one shorter (2.93 Å) and one longer (2.96 Å) Cd–Te bond lengths. Te is bonded to two equivalent Mg and two equivalent Cd atoms to form corner-sharing TeMg2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on K4Ag18Te11 by Materials Project

K4Ag18Te11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All K–Te bond lengths are 3.61 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and eight Te2- atoms. All K–Ag bond lengths are 3.59 Å. There are four shorter (3.65 Å) and four longer (3.76 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded in a cuboctahedral geometry to twelve equivalent Te2- atoms. All K–Te bond lengths are 4.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are four shorter (3.03 Å) and one longer (3.07 Å) Ag–Ag bond lengths. There are two shorter (2.92 Å) and two longer (3.06 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one K1+, four Ag1+, and four Te2- atoms. Both Ag–Ag bond lengths are 2.95 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to four K1+ and six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K(TeMo)3 by Materials Project

K(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.71 Å) and three longer (3.72 Å) K–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are two shorter (2.84 Å) and two longer (2.89 Å) Mo–Te bond lengths. Te is bonded in a 7-coordinate geometry to three equivalent K and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na6Te(W3O23)2 by Materials Project

Na6Te(W3O23)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.06 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. There are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.42 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.30 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.41 Å. Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.96 Å) and two longer (1.99 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two W, and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two W and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two W and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one W atom. In the tenth O site, O is bonded in a linear geometry to one Na and one W atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.31 Å. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.34 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Na and one O atom.

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Materials Data on Tb6CoTe2 by Materials Project

Tb6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Tb–Co bond length is 3.42 Å. All Tb–Te bond lengths are 3.24 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Tb–Co bond lengths are 2.80 Å. Both Tb–Te bond lengths are 3.31 Å. Co is bonded in a 6-coordinate geometry to nine Tb atoms. Te is bonded in a 9-coordinate geometry to nine Tb atoms.

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Materials Data on In5CuTe8 by Materials Project

CuIn5Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.91 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) In–Te bond lengths. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

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Materials Data on Ti3Te by Materials Project

Ti3Te is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.01 Å. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve equivalent TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. Te is bonded to twelve Ti atoms to form TeTi12 cuboctahedra that share corners with six equivalent TeTi12 cuboctahedra, corners with twelve TiTi8Te4 cuboctahedra, edges with eighteen TiTi8Te4 cuboctahedra, faces with eight equivalent TeTi12 cuboctahedra, and faces with twelve TiTi8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on K2LiTe2 by Materials Project

K2LiTe2 is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one K2LiTe2 cluster. K1+ is bonded in a single-bond geometry to one Te+1.50- atom. The K–Te bond length is 3.07 Å. Li1+ is bonded in a linear geometry to two equivalent Te+1.50- atoms. Both Li–Te bond lengths are 2.60 Å. Te+1.50- is bonded in a linear geometry to one K1+ and one Li1+ atom.

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Materials Data on Te5PbO11 by Materials Project

PbTe5O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.14 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.49 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (1.99 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.79 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and three Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScTeRh by Materials Project

ScRhTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded to four equivalent Rh and six equivalent Te atoms to form a mixture of distorted face and corner-sharing ScTe6Rh4 tetrahedra. All Sc–Rh bond lengths are 2.74 Å. All Sc–Te bond lengths are 3.16 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Te atoms. All Rh–Te bond lengths are 2.74 Å. Te is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnHg4Te5 by Materials Project

Hg4ZnTe5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are one shorter (2.87 Å) and three longer (2.88 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.87 Å) Hg–Te bond lengths. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. All Hg–Te bond lengths are 2.86 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.89 Å) Hg–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six HgTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.80 Å) Zn–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the third Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing TeZn3Hg tetrahedra. In the fifth Te2- site, Te2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing TeZnHg3 tetrahedra.

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Materials Data on Te3As2 by Materials Project

As2Te3 is Calaverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent As3- sites. In the first As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.83–3.00 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.77–3.12 Å. In the third As3- site, As3- is bonded to six Te2+ atoms to form a mixture of distorted corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of As–Te bond distances ranging from 2.75–3.26 Å. In the fourth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of As–Te bond distances ranging from 2.85–2.97 Å. In the fifth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of As–Te bond distances ranging from 2.80–3.08 Å. There are eight inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the second Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the third Te2+ site, Te2+ is bonded to six As3- atoms to form distorted edge-sharing TeAs6 octahedra. In the fourth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the fifth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the sixth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the seventh Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the eighth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms.

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Materials Data on TiTeRu by Materials Project

TiRuTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded to four equivalent Ru and six equivalent Te atoms to form a mixture of distorted corner and face-sharing TiTe6Ru4 tetrahedra. All Ti–Ru bond lengths are 2.66 Å. All Ti–Te bond lengths are 3.07 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Te atoms. All Ru–Te bond lengths are 2.66 Å. Te is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La4SbTe7 by Materials Project

La4SbTe7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to seven Te2- atoms to form a mixture of distorted edge, face, and corner-sharing LaTe7 pentagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.31–3.46 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.42 Å. Sb3+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Sb–Te bond lengths are 3.20 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five La+2.75+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to five La+2.75+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent La+2.75+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.20 Å. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent La+2.75+ and four equivalent Sb3+ atoms.

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Materials Data on Tl2Te(PO7)2 by Materials Project

Tl2Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Tl–O bond distances ranging from 2.16–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TlO5 trigonal bipyramids. There are four shorter (1.90 Å) and two longer (2.24 Å) Te–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one P and one O atom. In the sixth O site, O is bonded in a distorted linear geometry to one Tl and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.

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Materials Data on Zr6Te2Pt by Materials Project

Zr6PtTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Te atoms. Both Zr–Pt bond lengths are 2.72 Å. Both Zr–Te bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Pt and four equivalent Te atoms. The Zr–Pt bond length is 3.18 Å. All Zr–Te bond lengths are 3.03 Å. Pt is bonded in a 9-coordinate geometry to nine Zr atoms. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Te2NO7 by Materials Project

NO3(TeO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four nitric acid molecules and two TeO2 sheets oriented in the (0, 0, 1) direction. In each TeO2 sheet, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms.

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Materials Data on Te2W2N2O by Materials Project

W2N2Te2O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. W6+ is bonded in a distorted bent 120 degrees geometry to one N3-, two equivalent Te2-, and one O2- atom. The W–N bond length is 1.72 Å. Both W–Te bond lengths are 2.83 Å. The W–O bond length is 1.95 Å. N3- is bonded in a single-bond geometry to one W6+ and four equivalent Te2- atoms. There are two shorter (3.35 Å) and two longer (3.97 Å) N–Te bond lengths. Te2- is bonded in a 4-coordinate geometry to two equivalent W6+, four equivalent N3-, one Te2-, and one O2- atom. The Te–Te bond length is 2.85 Å. The Te–O bond length is 3.68 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ and two equivalent Te2- atoms.

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