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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta2V4Si5 by Materials Project

Ta2V4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta5+ is bonded to six Si4- atoms to form distorted TaSi6 octahedra that share corners with four equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–Si bond distances ranging from 2.57–2.65 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven Si4- atoms to form VSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with three equivalent VSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–Si bond distances ranging from 2.57–2.85 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.35–2.83 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ta5+, five V+2.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ta5+ and five V+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight V+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2V3Si by Materials Project

Ta2V3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Si atoms. There are three shorter (3.04 Å) and one longer (3.15 Å) Ta–Ta bond lengths. There are six shorter (2.93 Å) and three longer (2.96 Å) Ta–V bond lengths. All Ta–Si bond lengths are 2.91 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Si atoms to form distorted VTa6V4Si2 cuboctahedra that share corners with four equivalent SiTa6V6 cuboctahedra, corners with fourteen equivalent VTa6V4Si2 cuboctahedra, edges with six equivalent VTa6V4Si2 cuboctahedra, faces with six equivalent SiTa6V6 cuboctahedra, and faces with twelve equivalent VTa6V4Si2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.53 Å) V–V bond lengths. Both V–Si bond lengths are 2.55 Å. Si is bonded to six equivalent Ta and six equivalent V atoms to form SiTa6V6 cuboctahedra that share corners with twelve equivalent VTa6V4Si2 cuboctahedra, edges with six equivalent SiTa6V6 cuboctahedra, faces with two equivalent SiTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6V4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVSi4 by Materials Project

TaVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.62–2.76 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.73 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.76 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.76 Å. In the second V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.54–2.80 Å. In the third V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.82 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.76 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.81 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.84 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.79 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3V7Si6 by Materials Project

Ta3V7Si6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta3+ is bonded to five Si4- atoms to form TaSi5 trigonal bipyramids that share corners with eight equivalent TaSi5 trigonal bipyramids and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.59–2.71 Å. There are two inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 8-coordinate geometry to two equivalent V+2.14+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) V–V bond lengths. There are three shorter (2.53 Å) and three longer (2.56 Å) V–Si bond lengths. In the second V+2.14+ site, V+2.14+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent VSi5 trigonal bipyramids and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ta3+ and seven V+2.14+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ta3+ and six V+2.14+ atoms.

36 MATERIALS SCIENCE↗