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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗