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DOE OSTI2020

Materials Data on VCoTe by Materials Project

VCoTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Te atoms. All V–Co bond lengths are 2.54 Å. All V–Te bond lengths are 2.93 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Te atoms. All Co–Te bond lengths are 2.54 Å. Te is bonded in a 10-coordinate geometry to six equivalent V and four equivalent Co atoms.

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Materials Data on MnFeTe by Materials Project

FeMnTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Te atoms. All Mn–Fe bond lengths are 2.53 Å. All Mn–Te bond lengths are 2.92 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Te atoms. All Fe–Te bond lengths are 2.53 Å. Te is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Fe atoms.

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Materials Data on MnCoTe by Materials Project

CoMnTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to four equivalent Co and six equivalent Te atoms. All Mn–Co bond lengths are 2.54 Å. All Mn–Te bond lengths are 2.93 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Te atoms. All Co–Te bond lengths are 2.54 Å. Te is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Co atoms.

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Materials Data on CrFeTe by Materials Project

FeCrTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Te atoms. All Cr–Fe bond lengths are 2.54 Å. All Cr–Te bond lengths are 2.93 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Te atoms. All Fe–Te bond lengths are 2.54 Å. Te is bonded in a 4-coordinate geometry to six equivalent Cr and four equivalent Fe atoms.

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Materials Data on CrCoTe by Materials Project

CrCoTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Te atoms. All Cr–Co bond lengths are 2.55 Å. All Cr–Te bond lengths are 2.94 Å. Co is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Te atoms. All Co–Te bond lengths are 2.55 Å. Te is bonded in a 10-coordinate geometry to six equivalent Cr and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Fe3Te3ClO10 by Materials Project

Fe3Te3O10Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.99 Å. The Te–Cl bond length is 2.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.97 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.43 Å. The Te–Cl bond length is 2.88 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms.

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Materials Data on K2CuTeO7 by Materials Project

K2CuTeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.17 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one K, one Cu, and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cu, and one Te atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four equivalent K atoms.

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Materials Data on Sb2Te3 by Materials Project

Sb2Te3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sb3+ is bonded in a linear geometry to two Te2- atoms. There are one shorter (2.90 Å) and one longer (3.17 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Sb3+ and six equivalent Te2- atoms to form a mixture of edge and corner-sharing TeSb2Te6 hexagonal bipyramids. All Te–Te bond lengths are 3.39 Å. In the second Te2- site, Te2- is bonded to one Sb3+ and seven equivalent Te2- atoms to form distorted TeSbTe7 hexagonal bipyramids that share corners with seven TeSb2Te6 hexagonal bipyramids and edges with eighteen equivalent TeSbTe7 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.48 Å) Te–Te bond lengths.

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Materials Data on Ba3Te by Materials Project

Ba3Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Te atoms to form a mixture of distorted corner, edge, and face-sharing BaBa8Te4 cuboctahedra. There are four shorter (3.79 Å) and four longer (4.29 Å) Ba–Ba bond lengths. All Ba–Te bond lengths are 4.29 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to eight equivalent Ba and four equivalent Te atoms. All Ba–Te bond lengths are 3.79 Å. Te is bonded in a square co-planar geometry to twelve Ba atoms.

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Materials Data on Cd4InTe4As by Materials Project

Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share a cornercorner with one InTe2As4 octahedra, corners with five CdTe6 octahedra, and edges with twelve CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cd–Te bond distances ranging from 3.02–3.05 Å. In the third Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In3+ is bonded to four equivalent As3- and two Te2- atoms to form InTe2As4 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent InTe2As4 octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 3.03 Å. Both In–Te bond lengths are 3.06 Å. As3- is bonded to two Cd2+ and four equivalent In3+ atoms to form AsCd2In4 octahedra that share corners with two equivalent TeCd6 octahedra, corners with four equivalent AsCd2In4 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd5In octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cd2+ atoms to form TeCd6 octahedra that share a cornercorner with one AsCd2In4 octahedra, corners with five TeCd6 octahedra, and edges with twelve TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Te–Cd bond length is 3.05 Å. In the third Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

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Materials Data on Dy6CoTe2 by Materials Project

Dy6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Dy–Co bond length is 3.36 Å. All Dy–Te bond lengths are 3.20 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Dy–Co bond lengths are 2.77 Å. Both Dy–Te bond lengths are 3.27 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms. Te is bonded in a 9-coordinate geometry to nine Dy atoms.

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Materials Data on FeTe3BrO7 by Materials Project

FeTe3O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.46 Å. The Te–Br bond length is 3.28 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are a spread of Te–Br bond distances ranging from 3.21–3.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one Te4+, and one Br1- atom. The O–Br bond length is 3.37 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ and one Br1- atom. The O–Br bond length is 3.42 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. Br1- is bonded in a 6-coordinate geometry to four Te4+ and two O2- atoms.

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Materials Data on Sm2Te(Mo3O22)2 by Materials Project

Sm2Te(Mo3O20)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Sm2Te(Mo3O20)2 sheet oriented in the (0, 0, 1) direction. In the Sm2Te(Mo3O20)2 sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.79 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.51 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.47 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.11 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Mo, one Te, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a linear geometry to one Sm and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted L-shaped geometry to one Sm and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sm and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.34 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sm and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Na(TeMo)3 by Materials Project

Na(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a trigonal planar geometry to three equivalent Te atoms. All Na–Te bond lengths are 3.09 Å. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.66 Å) and four longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. Te is bonded in a distorted single-bond geometry to one Na and four equivalent Mo atoms.

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Materials Data on Tl2FeCu3Te4 by Materials Project

FeCu3Tl2Te4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Te2- atoms to form FeTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with four CuTe4 tetrahedra. All Fe–Te bond lengths are 2.63 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra and edges with four CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, edges with two equivalent FeTe4 tetrahedra, and edges with two equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, edges with two equivalent FeTe4 tetrahedra, and edges with two equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.59–3.63 Å. Te2- is bonded in a 8-coordinate geometry to one Fe3+, three Cu1+, and four equivalent Tl1+ atoms.

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Materials Data on Co3Te by Materials Project

Co3Te is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Te atoms to form CoCo8Te4 cuboctahedra that share corners with twelve equivalent CoCo8Te4 cuboctahedra, edges with eight equivalent TeCo12 cuboctahedra, edges with sixteen CoCo8Te4 cuboctahedra, faces with four equivalent TeCo12 cuboctahedra, and faces with fourteen CoCo8Te4 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.65 Å) Co–Co bond lengths. All Co–Te bond lengths are 2.62 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Te atoms to form CoCo8Te4 cuboctahedra that share corners with four equivalent CoCo8Te4 cuboctahedra, corners with eight equivalent TeCo12 cuboctahedra, edges with twenty-four CoCo8Te4 cuboctahedra, faces with six equivalent TeCo12 cuboctahedra, and faces with twelve CoCo8Te4 cuboctahedra. All Co–Te bond lengths are 2.65 Å. Te is bonded to twelve Co atoms to form TeCo12 cuboctahedra that share corners with four equivalent TeCo12 cuboctahedra, corners with eight equivalent CoCo8Te4 cuboctahedra, edges with eight equivalent TeCo12 cuboctahedra, edges with sixteen equivalent CoCo8Te4 cuboctahedra, faces with four equivalent TeCo12 cuboctahedra, and faces with fourteen CoCo8Te4 cuboctahedra.

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Materials Data on BaTe3H15(CN)3 by Materials Project

BaH15Te3(CN)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH15Te3(CN)3 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 3-coordinate geometry to three N3- and five Te2- atoms. There are a spread of Ba–N bond distances ranging from 2.88–2.95 Å. There are a spread of Ba–Te bond distances ranging from 3.61–3.81 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Te2- atoms. There are one shorter (2.85 Å) and one longer (3.22 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Te2- atoms. The Te–Te bond length is 2.94 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Te2- atoms.

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Materials Data on Sc6Te2Ru by Materials Project

Sc6RuTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Sc–Ru bond lengths are 2.68 Å. Both Sc–Te bond lengths are 3.02 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ru and four equivalent Te atoms. The Sc–Ru bond length is 2.98 Å. All Sc–Te bond lengths are 3.09 Å. Ru is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

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