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DOE OSTI2020

Materials Data on YTcN3 by Materials Project

YTcN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.37–2.51 Å. Tc6+ is bonded to six N3- atoms to form distorted corner-sharing TcN6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Tc–N bond distances ranging from 2.04–2.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Tc6+, and one N3- atom. The N–N bond length is 1.33 Å. In the second N3- site, N3- is bonded to three equivalent Y3+ and two equivalent Tc6+ atoms to form corner-sharing NY3Tc2 trigonal bipyramids.

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Materials Data on SrTcN3 by Materials Project

SrTcN3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.18 Å. Tc7+ is bonded to four N3- atoms to form corner-sharing TcN4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.96 Å) Tc–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Tc7+, and one N3- atom. The N–N bond length is 1.27 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc7+ atoms.

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Materials Data on LaTcN3 by Materials Project

LaTcN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form distorted LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent TcN6 octahedra. There are a spread of La–N bond distances ranging from 2.55–3.07 Å. Tc6+ is bonded to six equivalent N3- atoms to form TcN6 octahedra that share corners with six equivalent TcN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Tc–N bond lengths are 2.00 Å. N3- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Tc6+ atoms.

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DOE OSTI2020

Materials Data on LaTcN3 by Materials Project

LaTcN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent TcN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.38–2.64 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.47–2.71 Å. Tc6+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent TcN4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of Tc–N bond distances ranging from 1.80–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Tc6+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Tc6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Tc6+ atoms.

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Materials Data on SrTcN3 by Materials Project

SrTcN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.66–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent TcN4 tetrahedra and edges with two equivalent SrN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.53–2.65 Å. Tc7+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent SrN6 octahedra and corners with two equivalent TcN4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of Tc–N bond distances ranging from 1.73–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Tc7+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and one Tc7+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and one Tc7+ atom.

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Materials Data on CaTcN3 by Materials Project

CaTcN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent TcN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with two equivalent TcN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.49–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent TcN4 tetrahedra, edges with two equivalent CaN6 octahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.50 Å. Tc7+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent CaN6 octahedra, corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent TcN4 tetrahedra, and an edgeedge with one CaN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–67°. There are a spread of Tc–N bond distances ranging from 1.74–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Tc7+ atoms. In the second N3- site, N3- is bonded to three Ca2+ and one Tc7+ atom to form a mixture of distorted edge and corner-sharing NCa3Tc tetrahedra. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to two Ca2+ and one Tc7+ atom.

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Materials Data on CaTcN3 by Materials Project

CaTcN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.64 Å. Tc7+ is bonded to five N3- atoms to form distorted TcN5 trigonal bipyramids that share a cornercorner with one NCa2TcN tetrahedra, corners with two equivalent TcN5 trigonal bipyramids, and edges with two equivalent TcN5 trigonal bipyramids. There are a spread of Tc–N bond distances ranging from 1.77–2.04 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Ca2+ and one Tc7+ atom to form distorted NCa3Tc trigonal pyramids that share corners with nine NCaTc3 tetrahedra, corners with two equivalent NCa3Tc trigonal pyramids, edges with two NCaTc3 tetrahedra, and edges with two equivalent NCa3Tc trigonal pyramids. In the second N3- site, N3- is bonded to one Ca2+ and three equivalent Tc7+ atoms to form distorted NCaTc3 tetrahedra that share corners with seven NCaTc3 tetrahedra, corners with four equivalent NCa3Tc trigonal pyramids, edges with two equivalent NCaTc3 tetrahedra, and an edgeedge with one NCa3Tc trigonal pyramid. In the third N3- site, N3- is bonded to two equivalent Ca2+, one Tc7+, and one N3- atom to form distorted NCa2TcN tetrahedra that share corners with seven NCaTc3 tetrahedra, a cornercorner with one TcN5 trigonal bipyramid, corners with five equivalent NCa3Tc trigonal pyramids, and an edgeedge with one NCa3Tc trigonal pyramid. The N–N bond length is 1.28 Å.

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Materials Data on YTcN3 by Materials Project

YTcN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with six equivalent TcN4 tetrahedra, edges with two equivalent YN6 octahedra, and edges with three equivalent YN6 pentagonal pyramids. There are a spread of Y–N bond distances ranging from 2.29–2.48 Å. In the second Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with four equivalent TcN4 tetrahedra, edges with three equivalent YN6 octahedra, and edges with two equivalent TcN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.37–2.46 Å. Tc6+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with two equivalent YN6 pentagonal pyramids, corners with two equivalent TcN4 tetrahedra, and an edgeedge with one YN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Tc–N bond distances ranging from 1.79–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Y3+ and one Tc6+ atom to form a mixture of distorted edge and corner-sharing NY3Tc tetrahedra. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to two Y3+ and one Tc6+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Tc6+ atoms.

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Materials Data on CaTcO3 by Materials Project

CaTcO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.93 Å. Tc4+ is bonded to six equivalent O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (2.00 Å) and three longer (2.01 Å) Tc–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Tc4+ atoms.

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Materials Data on TcN by Materials Project

TcN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tc3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Tc–N bond lengths are 2.05 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Tc3+ atoms.

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Materials Data on TcN by Materials Project

TcN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing TcN6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Tc–N bond lengths are 2.17 Å. N3- is bonded to six equivalent Tc3+ atoms to form a mixture of distorted corner and edge-sharing NTc6 pentagonal pyramids.

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Materials Data on TcB by Materials Project

TcB is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc3- is bonded to six equivalent B3+ atoms to form a mixture of distorted edge, face, and corner-sharing TcB6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Tc–B bond lengths are 2.23 Å. B3+ is bonded to six equivalent Tc3- atoms to form a mixture of distorted edge and corner-sharing BTc6 pentagonal pyramids.

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DOE OSTI2020

Materials Data on TcC by Materials Project

TcC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing TcC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–C bond lengths are 2.17 Å. C4- is bonded to six equivalent Tc4+ atoms to form a mixture of edge and corner-sharing CTc6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on TcC by Materials Project

TcC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc4+ is bonded to four equivalent C4- atoms to form corner-sharing TcC4 tetrahedra. All Tc–C bond lengths are 2.01 Å. C4- is bonded to four equivalent Tc4+ atoms to form corner-sharing CTc4 tetrahedra.

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Materials Data on Tc3N by Materials Project

Tc3N is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one technetium molecule and one Tc2N sheet oriented in the (0, 0, 1) direction. In the Tc2N sheet, Tc1+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Tc–N bond lengths are 2.14 Å. N3- is bonded to six equivalent Tc1+ atoms to form distorted edge-sharing NTc6 pentagonal pyramids.

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Materials Data on TcB2 by Materials Project

TcB2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc6+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are two shorter (2.23 Å) and six longer (2.26 Å) Tc–B bond lengths. B3- is bonded in a 7-coordinate geometry to four equivalent Tc6+ and three equivalent B3- atoms. All B–B bond lengths are 1.82 Å.

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Materials Data on TcN by Materials Project

TcN crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tc3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Tc–N bond lengths are 2.03 Å. N3- is bonded in a square co-planar geometry to four equivalent Tc3+ atoms.

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Materials Data on TcF6 by Materials Project

TcF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two 13842-93-8 molecules. Tc6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Tc–F bond lengths are 1.86 Å. F1- is bonded in a single-bond geometry to one Tc6+ atom.

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