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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tc2P3 by Materials Project

Tc2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tc+0.50+ sites. In the first Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Tc–P bond distances ranging from 2.30–2.75 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Tc–P bond distances ranging from 2.40–2.43 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.24 Å. In the second P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the third P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3P by Materials Project

Tc3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded in a 4-coordinate geometry to four equivalent P5+ atoms. There are three shorter (2.47 Å) and one longer (2.51 Å) Tc–P bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded in a distorted water-like geometry to two equivalent P5+ atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Tc–P bond lengths. In the third Tc+1.67- site, Tc+1.67- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Tc–P bond lengths. P5+ is bonded in a 8-coordinate geometry to eight Tc+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcP3 by Materials Project

TcP3 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tc1+ is bonded to six P+0.33- atoms to form TcP6 octahedra that share corners with four equivalent TcP6 octahedra, corners with six PTc3P tetrahedra, and edges with two equivalent TcP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tc–P bond distances ranging from 2.36–2.47 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a distorted rectangular see-saw-like geometry to one Tc1+ and three P+0.33- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded to three equivalent Tc1+ and one P+0.33- atom to form PTc3P tetrahedra that share corners with two equivalent TcP6 octahedra, corners with ten PTc2P2 tetrahedra, and an edgeedge with one PTc2P2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. The P–P bond length is 2.24 Å. In the third P+0.33- site, P+0.33- is bonded to two equivalent Tc1+ and two P+0.33- atoms to form distorted PTc2P2 tetrahedra that share corners with four equivalent TcP6 octahedra, corners with six PTc2P2 tetrahedra, and an edgeedge with one PTc3P tetrahedra. The corner-sharing octahedra tilt angles range from 50–74°.

36 MATERIALS SCIENCE↗