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DOE OSTI2020

Materials Data on TcNO2 by Materials Project

TcNO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two TcNO2 frameworks. Tc7+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Tc–O bond lengths are 2.02 Å. N3- is bonded in a distorted linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.69 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tc7+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcCl3 by Materials Project

TcCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TcCl3 sheet oriented in the (0, 0, 1) direction. Tc3+ is bonded to six Cl1- atoms to form edge-sharing TcCl6 octahedra. There are a spread of Tc–Cl bond distances ranging from 2.33–2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Tc3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSi2Tc by Materials Project

ScTcSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScTcSi2 ribbons oriented in the (1, 0, 0) direction. Sc3+ is bonded in a linear geometry to two equivalent Si atoms. Both Sc–Si bond lengths are 2.50 Å. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.32 Å. Si is bonded in a distorted linear geometry to one Sc3+ and one Tc3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuTcO3 by Materials Project

EuTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Eu–O bond lengths are 2.81 Å. Tc3+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Tc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2TcOs by Materials Project

Zr2TcOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcOs ribbons oriented in the (1, 0, 0) direction. Zr+2.50+ is bonded in a linear geometry to one Tc3- and one Os2- atom. The Zr–Tc bond length is 2.30 Å. The Zr–Os bond length is 2.32 Å. Tc3- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms. Os2- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiTc by Materials Project

TcSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Tc4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Tc–Si bond distances ranging from 2.41–2.69 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Tc4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTcO3 by Materials Project

SrTcO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.01 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°. There is four shorter (1.99 Å) and two longer (2.00 Å) Tc–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Tc2O7 by Materials Project

Tc2Cd2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Tc–O bond lengths are 1.96 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent TcO6 octahedra. There are two shorter (2.24 Å) and six longer (2.62 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tc5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TcBr6 by Materials Project

K2TcBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent TcBr6 octahedra. All K–Br bond lengths are 3.75 Å. Tc4+ is bonded to six equivalent Br1- atoms to form TcBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Tc–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Tc4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Tc2O7 by Materials Project

Nd2Tc2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.57 Å) Nd–O bond lengths. Tc4+ is bonded to six equivalent O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Tc–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Tc4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Tc2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on K2TcF6 by Materials Project

K2TcF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent TcF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent TcF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of K–F bond distances ranging from 2.84–3.04 Å. Tc4+ is bonded to six equivalent F1- atoms to form TcF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Tc–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Tc4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnTcNiO4 by Materials Project

TcNiZnO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent TcO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Tc–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent TcO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with six equivalent TcO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TcO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.33 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with six equivalent TcO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tc4+ and two Zn2+ atoms to form distorted corner-sharing OZn2Tc2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Tc4+, one Ni2+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tc4+, one Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Tc4+, one Ni2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded to one Tc4+, two Ni2+, and one Zn2+ atom to form distorted OZnTcNi2 tetrahedra that share a cornercorner with one OZnTcNi2 tetrahedra, corners with two equivalent OZn2Tc2 trigonal pyramids, and an edgeedge with one OZnTcNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tc4+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcC4NO4 by Materials Project

(TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two aziridine molecules, two C4N clusters, and four TcCO4 clusters. In each C4N cluster, there are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.74 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. N3- is bonded in a distorted bent 150 degrees geometry to four C+3.50+ atoms. In each TcCO4 cluster, Tc3- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.71–1.89 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tc3- and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcAgO2 by Materials Project

TcAgO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tc3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Tc–O bond lengths are 2.03 Å. Ag1+ is bonded to six equivalent O2- atoms to form edge-sharing AgO6 octahedra. There are two shorter (2.37 Å) and four longer (2.45 Å) Ag–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Tc3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTc by Materials Project

NbTc crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two NbTc sheets oriented in the (0, 1, 0) direction. Nb3+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.73 Å. Tc3- is bonded in a 4-coordinate geometry to four equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcBr3 by Materials Project

TcBr3 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two TcBr3 ribbons oriented in the (0, 0, 1) direction. Tc3+ is bonded to six equivalent Br1- atoms to form face-sharing TcBr6 octahedra. All Tc–Br bond lengths are 2.54 Å. Br1- is bonded in a 2-coordinate geometry to two equivalent Tc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Tc by Materials Project

Na3Tc crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded in a see-saw-like geometry to four equivalent Tc3- atoms. There are two shorter (3.29 Å) and two longer (3.34 Å) Na–Tc bond lengths. Tc3- is bonded to twelve equivalent Na1+ atoms to form a mixture of corner and face-sharing TcNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2TcRu by Materials Project

TcRuSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcRuSi2 ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.31 Å. Ru3+ is bonded in a linear geometry to two equivalent Si atoms. Both Ru–Si bond lengths are 2.27 Å. Si is bonded in a linear geometry to one Tc3- and one Ru3+ atom.

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