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At least 811 records · Page 45
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DOE OSTI2020

Materials Data on BaTcO3 by Materials Project

BaTcO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TcO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TcO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.83–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight TcO6 octahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TcO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TcO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tc–O bond lengths are 2.04 Å. In the second Tc4+ site, Tc4+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tc–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Tc4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Tc4+ atoms.

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Materials Data on TcO3F by Materials Project

TcO3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TcO3F sheet oriented in the (1, 0, 0) direction. Tc7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Tc–O bond distances ranging from 1.70–2.38 Å. There are one shorter (2.07 Å) and one longer (2.19 Å) Tc–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tc7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a distorted water-like geometry to two equivalent Tc7+ atoms.

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Materials Data on MnTcOs by Materials Project

TcMnOs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc3- is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Os1+ atoms. All Tc–Mn bond lengths are 2.53 Å. All Tc–Os bond lengths are 2.53 Å. Mn2+ is bonded to four equivalent Tc3- atoms to form MnTc4 tetrahedra that share corners with four equivalent OsTc4 tetrahedra, corners with twelve equivalent MnTc4 tetrahedra, and edges with six equivalent OsTc4 tetrahedra. Os1+ is bonded to four equivalent Tc3- atoms to form OsTc4 tetrahedra that share corners with four equivalent MnTc4 tetrahedra, corners with twelve equivalent OsTc4 tetrahedra, and edges with six equivalent MnTc4 tetrahedra.

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Materials Data on TcIrOs by Materials Project

TcOsIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc3- is bonded in a body-centered cubic geometry to four equivalent Os1- and four equivalent Ir4+ atoms. All Tc–Os bond lengths are 2.56 Å. All Tc–Ir bond lengths are 2.56 Å. Os1- is bonded to four equivalent Tc3- atoms to form OsTc4 tetrahedra that share corners with four equivalent IrTc4 tetrahedra, corners with twelve equivalent OsTc4 tetrahedra, and edges with six equivalent IrTc4 tetrahedra. Ir4+ is bonded to four equivalent Tc3- atoms to form IrTc4 tetrahedra that share corners with four equivalent OsTc4 tetrahedra, corners with twelve equivalent IrTc4 tetrahedra, and edges with six equivalent OsTc4 tetrahedra.

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Materials Data on TcSnSe by Materials Project

TcSnSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc1- is bonded in a 10-coordinate geometry to four equivalent Sn3+ and six equivalent Se2- atoms. All Tc–Sn bond lengths are 2.83 Å. All Tc–Se bond lengths are 3.26 Å. Sn3+ is bonded in a body-centered cubic geometry to four equivalent Tc1- and four equivalent Se2- atoms. All Sn–Se bond lengths are 2.83 Å. Se2- is bonded to six equivalent Tc1- and four equivalent Sn3+ atoms to form a mixture of distorted corner and face-sharing SeTc6Sn4 tetrahedra.

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Materials Data on FeTc2Cl by Materials Project

Tc2FeCl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc1- is bonded in a distorted body-centered cubic geometry to four equivalent Fe3+ and four equivalent Cl1- atoms. All Tc–Fe bond lengths are 2.60 Å. All Tc–Cl bond lengths are 2.60 Å. Fe3+ is bonded in a 8-coordinate geometry to eight equivalent Tc1- and six equivalent Cl1- atoms. All Fe–Cl bond lengths are 3.00 Å. Cl1- is bonded in a distorted body-centered cubic geometry to eight equivalent Tc1- and six equivalent Fe3+ atoms.

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Materials Data on BeTcSe by Materials Project

BeTcSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded in a body-centered cubic geometry to four equivalent Tc1- and four equivalent Se1- atoms. All Be–Tc bond lengths are 2.40 Å. All Be–Se bond lengths are 2.40 Å. Tc1- is bonded in a 10-coordinate geometry to four equivalent Be2+ and six equivalent Se1- atoms. All Tc–Se bond lengths are 2.77 Å. Se1- is bonded to four equivalent Be2+ and six equivalent Tc1- atoms to form a mixture of distorted face and corner-sharing SeBe4Tc6 tetrahedra.

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Materials Data on BaNbTc2 by Materials Project

BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ba–Tc bond lengths are 2.95 Å. Nb4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.95 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Nb4+ atoms.

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Materials Data on LaCoTc2 by Materials Project

LaTc2Co is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All La–Tc bond lengths are 2.79 Å. Tc3- is bonded in a distorted body-centered cubic geometry to four equivalent La3+ and four equivalent Co3+ atoms. All Tc–Co bond lengths are 2.79 Å. Co3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.

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Materials Data on TcC4IO4 by Materials Project

TcI(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and four TcI clusters. In each TcI cluster, there are two inequivalent Tc1+ sites. In the first Tc1+ site, Tc1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Tc–I bond lengths. In the second Tc1+ site, Tc1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Tc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Tc1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Tc1+ atoms.

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Materials Data on TiReTc2 by Materials Project

TiReTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ti–Tc bond lengths are 2.69 Å. Re3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Re–Tc bond lengths are 2.69 Å. Tc3- is bonded in a 8-coordinate geometry to four equivalent Ti3+ and four equivalent Re3+ atoms.

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Materials Data on Th(SiTc)2 by Materials Project

Th(TcSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Tc2- atoms. All Th–Tc bond lengths are 3.26 Å. Tc2- is bonded in a 12-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Tc–Si bond lengths are 2.44 Å. Si is bonded in a 5-coordinate geometry to four equivalent Tc2- and one Si atom. The Si–Si bond length is 2.56 Å.

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Materials Data on TaTiTc2 by Materials Project

TiTaTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ti–Tc bond lengths are 2.73 Å. Ta3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ta–Tc bond lengths are 2.73 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ti3+ and four equivalent Ta3+ atoms.

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Materials Data on PaGaTc2 by Materials Project

PaTc2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.83 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Ga3+ atoms. All Tc–Ga bond lengths are 2.83 Å. Ga3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.

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Materials Data on ScReTc2 by Materials Project

ScReTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Sc–Tc bond lengths are 2.72 Å. Re3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Re–Tc bond lengths are 2.72 Å. Tc3- is bonded to four equivalent Sc3+ and four equivalent Re3+ atoms to form a mixture of distorted edge, face, and corner-sharing TcSc4Re4 tetrahedra.

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Materials Data on ScPaTc2 by Materials Project

PaScTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.89 Å. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Sc–Tc bond lengths are 2.89 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Sc3+ atoms.

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Materials Data on ScTc2Mo by Materials Project

ScMoTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Sc–Tc bond lengths are 2.74 Å. Mo3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Mo–Tc bond lengths are 2.74 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Sc3+ and four equivalent Mo3+ atoms.

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Materials Data on ScTc2W by Materials Project

ScWTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Sc–Tc bond lengths are 2.75 Å. W3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All W–Tc bond lengths are 2.75 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Sc3+ and four equivalent W3+ atoms.

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