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DOE OSTI2020

Materials Data on Ba2YbSbO6 by Materials Project

Yb(BaO3)2Sb is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four ytterbium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.33 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

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Materials Data on Ba2YSbO6 by Materials Project

Ba2YSbO6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four yttrium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.34 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

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Materials Data on Na3Rh(NO2)6 by Materials Project

(Na(NO2)2)3Rh crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three rhodium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.

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Materials Data on K5CuAs2 by Materials Project

KK4CuAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two potassium molecules and one K4CuAs2 framework. In the K4CuAs2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.33 Å) and three longer (3.65 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.36 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.34 Å. As3- is bonded in a 8-coordinate geometry to seven K1+ and one Cu1+ atom.

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Materials Data on Rb2LiCo(CN)6 by Materials Project

Rb2Li(CN)6Co crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one Rb2Li(CN)6 framework. In the Rb2Li(CN)6 framework, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.61 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Li–N bond distances ranging from 2.24–2.33 Å. There are three inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Li1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+, one Li1+, and one C+2.33+ atom.

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Materials Data on N2 by Materials Project

N2 is Cubic alpha N2 structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four nitrogen molecules. N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.11 Å.

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Materials Data on MgPPt5 by Materials Project

MgPtPt4P crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one magnesium molecule; one platinum molecule; and one Pt4P sheet oriented in the (0, 0, 1) direction. In the Pt4P sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Pt–P bond lengths are 2.45 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.

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Materials Data on C11F7 by Materials Project

(C)4(CF)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ethyne molecules, twenty-eight fluoromethane molecules, and eight methane molecules.

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Materials Data on Pr3Co29(Si2B5)2 by Materials Project

CoPr3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Pr3Co28(B5Si2)2 framework. In the Pr3Co28(B5Si2)2 framework, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.22 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.26 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.35 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.10 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.58 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.36 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.70 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.07–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Pr3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, corner, and face-sharing SiPr3Co9 cuboctahedra.

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Materials Data on Sm3Co29(Si2B5)2 by Materials Project

CoSm3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Sm3Co28(B5Si2)2 framework. In the Sm3Co28(B5Si2)2 framework, there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Sm–Si bond lengths are 3.20 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Sm–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.05 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.09 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.56 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.35 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.67 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Sm3+ and nine Co+1.28+ atoms to form a mixture of distorted corner, edge, and face-sharing SiSm3Co9 cuboctahedra.

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Materials Data on Tb3Co29(Si2B5)2 by Materials Project

CoTb3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tb3Co28(B5Si2)2 framework. In the Tb3Co28(B5Si2)2 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.19 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.12 Å. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.55 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.35 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.66 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Tb3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, face, and corner-sharing SiTb3Co9 cuboctahedra.

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Materials Data on Tm3Co29(Si2B5)2 by Materials Project

Tm3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tm3Co28(B5Si2)2 framework. In the Tm3Co28(B5Si2)2 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.18 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.24 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.03–2.12 Å. The Co–Si bond length is 2.32 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.53 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.33 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.64 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.05–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Tm3+ and nine Co+1.28+ atoms.

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Materials Data on Lu3Co29(Si2B5)2 by Materials Project

Lu3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Lu3Co28(B5Si2)2 framework. In the Lu3Co28(B5Si2)2 framework, there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Lu–Si bond lengths are 3.18 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Lu–Si bond lengths are 3.24 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.03–2.13 Å. The Co–Si bond length is 2.31 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.52 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.32 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.63 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.05–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Lu3+ and nine Co+1.28+ atoms.

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Materials Data on Tl(TeMo)3 by Materials Project

(MoTe)3Tl crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of two thallium molecules and one MoTe ribbon oriented in the (0, 0, 1) direction. In the MoTe ribbon, 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 4-coordinate geometry to four equivalent Mo atoms.

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Materials Data on RbNa2Ge17 by Materials Project

RbNa2Ge17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one Na2Ge17 framework. In the Na2Ge17 framework, Na is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.43–3.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Na and four Ge atoms to form a mixture of edge and corner-sharing GeNa2Ge4 tetrahedra. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to three equivalent Na and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ge atoms.

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Materials Data on Cs2NaCr(CN)6 by Materials Project

Cs2Na(CN)6Cr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chrom molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.31–3.49 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.56 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Cs1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one C2+ atom.

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Materials Data on Rb2LiFe(CN)6 by Materials Project

Rb2Li(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Rb2Li(CN)6 framework. In the Rb2Li(CN)6 framework, Rb1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.48 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Li–N bond distances ranging from 2.24–2.33 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one C2+ atom.

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Materials Data on Na3SiTe3 by Materials Project

(Na)3SiTe3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve sodium molecules and two SiTe3 clusters. In each SiTe3 cluster, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.38 Å. There are one shorter (2.53 Å) and two longer (2.54 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.

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