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DOE OSTI2020

Materials Data on TcBr3 by Materials Project

TcBr3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two TcBr3 ribbons oriented in the (1, 0, 0) direction. Tc3+ is bonded to six Br1- atoms to form face-sharing TcBr6 octahedra. There are a spread of Tc–Br bond distances ranging from 2.53–2.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tc3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tc3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms.

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Materials Data on TcBr4 by Materials Project

TcBr4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TcBr4 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded to six Br1- atoms to form edge-sharing TcBr6 octahedra. There are a spread of Tc–Br bond distances ranging from 2.42–2.66 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Tc4+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Tc4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Tc4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Tc4+ atoms.

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DOE OSTI2020

Materials Data on K2TcI6 by Materials Project

K2TcI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.65–4.03 Å. Tc4+ is bonded in an octahedral geometry to six I1- atoms. All Tc–I bond lengths are 2.76 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Tc4+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Tc4+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Tc4+ atom.

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DOE OSTI2020

Materials Data on ZrTcCl by Materials Project

ZrTcCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr4+ is bonded to four equivalent Cl1- atoms to form distorted ZrCl4 tetrahedra that share corners with four equivalent TcCl4 tetrahedra, corners with twelve equivalent ZrCl4 tetrahedra, and edges with six equivalent TcCl4 tetrahedra. All Zr–Cl bond lengths are 2.59 Å. Tc3- is bonded to four equivalent Cl1- atoms to form distorted TcCl4 tetrahedra that share corners with four equivalent ZrCl4 tetrahedra, corners with twelve equivalent TcCl4 tetrahedra, and edges with six equivalent ZrCl4 tetrahedra. All Tc–Cl bond lengths are 2.59 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Zr4+ and four equivalent Tc3- atoms.

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Materials Data on TcNiW by Materials Project

WTcNi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one WTc framework. In the WTc framework, W2+ is bonded to four equivalent Tc3- atoms to form corner-sharing WTc4 tetrahedra. All W–Tc bond lengths are 2.53 Å. Tc3- is bonded to four equivalent W2+ atoms to form corner-sharing TcW4 tetrahedra.

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DOE OSTI2020

Materials Data on KTcO4 by Materials Project

KTcO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.87 Å) and four longer (2.94 Å) K–O bond lengths. Tc7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Tc–O bond lengths are 1.74 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Tc7+ atom.

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DOE OSTI2020

Materials Data on Sc2TcPt by Materials Project

Sc2TcPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Pt2- atoms. All Sc–Tc bond lengths are 2.82 Å. All Sc–Pt bond lengths are 2.82 Å. Tc3- is bonded in a body-centered cubic geometry to eight equivalent Sc+2.50+ atoms. Pt2- is bonded in a body-centered cubic geometry to eight equivalent Sc+2.50+ atoms.

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Materials Data on Sc2TcAu by Materials Project

Sc2TcAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Au1- atoms. All Sc–Tc bond lengths are 2.87 Å. All Sc–Au bond lengths are 2.87 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Sc2+ atoms. Au1- is bonded in a body-centered cubic geometry to eight equivalent Sc2+ atoms.

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Materials Data on LiTcO3 by Materials Project

LiTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent O2- atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Li–O bond lengths are 2.73 Å. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Tc5+ atoms.

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Materials Data on Mg3TcH7 by Materials Project

Mg3TcH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six equivalent H+0.43- atoms. All Mg–H bond lengths are 2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four H+0.43- atoms. There are one shorter (1.92 Å) and three longer (2.22 Å) Mg–H bond lengths. Tc3- is bonded in an octahedral geometry to six equivalent H+0.43- atoms. All Tc–H bond lengths are 1.75 Å. There are two inequivalent H+0.43- sites. In the first H+0.43- site, H+0.43- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second H+0.43- site, H+0.43- is bonded in a distorted T-shaped geometry to two Mg2+ and one Tc3- atom.

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Materials Data on V2TcOs by Materials Project

V2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All V–Tc bond lengths are 2.62 Å. All V–Os bond lengths are 2.62 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent V+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent V+2.50+ atoms.

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Materials Data on Ti2TcOs by Materials Project

Ti2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All Ti–Tc bond lengths are 2.69 Å. All Ti–Os bond lengths are 2.69 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ti+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent Ti+2.50+ atoms.

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Materials Data on Ti2TcPt by Materials Project

Ti2TcPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Pt2- atoms. All Ti–Tc bond lengths are 2.71 Å. All Ti–Pt bond lengths are 2.71 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ti+2.50+ atoms. Pt2- is bonded in a body-centered cubic geometry to eight equivalent Ti+2.50+ atoms.

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Materials Data on TcOs3 by Materials Project

TcOs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc3- is bonded to twelve equivalent Os1+ atoms to form a mixture of face and corner-sharing TcOs12 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.76 Å) Tc–Os bond lengths. Os1+ is bonded in a see-saw-like geometry to four equivalent Tc3- atoms.

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Materials Data on TcF3 by Materials Project

TcF3 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of two TcF3 ribbons oriented in the (0, 1, 0) direction. Tc3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are two shorter (2.06 Å) and four longer (2.09 Å) Tc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms.

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DOE OSTI2020

Materials Data on TcAs3 by Materials Project

TcAs3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc1+ is bonded to twelve As+0.33- atoms to form distorted TcAs12 cuboctahedra that share corners with four equivalent TcAs12 cuboctahedra, corners with eight equivalent AsTc4As8 cuboctahedra, edges with eight equivalent TcAs12 cuboctahedra, faces with four equivalent TcAs12 cuboctahedra, and faces with six equivalent AsTc4As8 cuboctahedra. There are eight shorter (2.79 Å) and four longer (3.11 Å) Tc–As bond lengths. There are two inequivalent As+0.33- sites. In the first As+0.33- site, As+0.33- is bonded in a distorted body-centered cubic geometry to four equivalent Tc1+ and four equivalent As+0.33- atoms. All As–As bond lengths are 2.79 Å. In the second As+0.33- site, As+0.33- is bonded to four equivalent Tc1+ and eight equivalent As+0.33- atoms to form AsTc4As8 cuboctahedra that share corners with four equivalent AsTc4As8 cuboctahedra, corners with eight equivalent TcAs12 cuboctahedra, edges with eight equivalent AsTc4As8 cuboctahedra, faces with four equivalent AsTc4As8 cuboctahedra, and faces with six equivalent TcAs12 cuboctahedra.

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Materials Data on TcPt3 by Materials Project

TcPt3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc1- is bonded to twelve Pt+0.33+ atoms to form a mixture of edge, face, and corner-sharing TcPt12 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.80 Å) Tc–Pt bond lengths. There are two inequivalent Pt+0.33+ sites. In the first Pt+0.33+ site, Pt+0.33+ is bonded in a 4-coordinate geometry to four equivalent Tc1- atoms. In the second Pt+0.33+ site, Pt+0.33+ is bonded in a square co-planar geometry to four equivalent Tc1- atoms.

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Materials Data on KTcO3 by Materials Project

KTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All K–O bond lengths are 2.78 Å. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Tc5+ atoms.

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