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DOE OSTI2020

Materials Data on Rb3Tc by Materials Project

Rb3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent Rb1+ and four equivalent Tc3- atoms to form a mixture of corner, edge, and face-sharing RbRb4Tc4 tetrahedra. All Rb–Rb bond lengths are 4.10 Å. All Rb–Tc bond lengths are 4.10 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ atoms. Tc3- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

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Materials Data on NaTcO3 by Materials Project

NaTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Na–O bond lengths are 2.74 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 NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Tc5+ atoms.

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Materials Data on NpTcO3 by Materials Project

NpTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Np–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 NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Tc3+ atoms.

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Materials Data on TcAg3 by Materials Project

TcAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc3- is bonded to twelve Ag1+ atoms to form TcAg12 cuboctahedra that share corners with four equivalent TcAg12 cuboctahedra, corners with eight equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen equivalent AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are eight shorter (2.88 Å) and four longer (3.01 Å) Tc–Ag bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with twelve equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are four shorter (2.88 Å) and four longer (3.01 Å) Ag–Ag bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight equivalent Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with four equivalent AgTc4Ag8 cuboctahedra, corners with eight equivalent TcAg12 cuboctahedra, edges with twenty-four AgTc4Ag8 cuboctahedra, faces with six equivalent TcAg12 cuboctahedra, and faces with twelve AgTc4Ag8 cuboctahedra.

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Materials Data on LaTcN3 by Materials Project

LaTcN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.61–3.03 Å. Tc6+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Tc–N bond distances ranging from 1.85–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent La3+, one Tc6+, and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tc6+, and one N3- atom. In the third N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°.

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Materials Data on SrTcN3 by Materials Project

SrTcN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.56–2.77 Å. Tc7+ is bonded to five N3- atoms to form distorted TcN5 trigonal bipyramids that share a cornercorner with one NSr2TcN 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 1.77–2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sr2+ and three equivalent Tc7+ atoms to form distorted NSrTc3 tetrahedra that share corners with seven NSrTc3 tetrahedra, corners with four equivalent NSr3Tc trigonal pyramids, edges with two equivalent NSrTc3 tetrahedra, and an edgeedge with one NSr3Tc trigonal pyramid. In the second N3- site, N3- is bonded to two equivalent Sr2+, one Tc7+, and one N3- atom to form distorted NSr2TcN tetrahedra that share corners with seven NSrTc3 tetrahedra, a cornercorner with one TcN5 trigonal bipyramid, corners with five equivalent NSr3Tc trigonal pyramids, and an edgeedge with one NSr3Tc trigonal pyramid. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded to three equivalent Sr2+ and one Tc7+ atom to form distorted NSr3Tc trigonal pyramids that share corners with nine NSrTc3 tetrahedra, corners with two equivalent NSr3Tc trigonal pyramids, edges with two NSrTc3 tetrahedra, and edges with two equivalent NSr3Tc trigonal pyramids.

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Materials Data on SrTcN3 by Materials Project

SrTcN3 crystallizes in the orthorhombic Cmcm 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 2.64–3.07 Å. Tc7+ is bonded to four N3- atoms to form corner-sharing TcN4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.95 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 distorted linear geometry to four equivalent Sr2+ and two equivalent Tc7+ atoms.

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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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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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