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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta2Mn4Si5 by Materials Project

Ta2Mn4Si5 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 MnSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent MnSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.59 Å) and four longer (2.61 Å) Ta–Si bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to seven Si4- atoms to form distorted MnSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent MnSi7 pentagonal bipyramids, edges with three equivalent MnSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent MnSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Mn–Si bond distances ranging from 2.46–2.91 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.81 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 Mn+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 Mn+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mn+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMn2Si by Materials Project

TaMn2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaMn2Si ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.32 Å. Mn is bonded in a linear geometry to one Ta and one Si atom. The Mn–Si bond length is 2.37 Å. Si is bonded in a linear geometry to two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMnSi by Materials Project

TaMnSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to five Si atoms. There are four shorter (2.60 Å) and one longer (2.63 Å) Ta–Si bond lengths. Mn is bonded in a 4-coordinate geometry to four Si atoms. There are two shorter (2.35 Å) and two longer (2.46 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Mn8Si by Materials Project

Ta3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to one Ta, twelve Mn, and three equivalent Si atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Mn bond distances ranging from 2.73–2.80 Å. All Ta–Si bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.78–2.82 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Mn, and one Si atom. There are a spread of Ta–Mn bond distances ranging from 2.74–2.90 Å. The Ta–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Si atoms to form MnTa3Mn6Si3 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa3Mn6Si3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.78 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Si atoms to form MnTa4Mn6Si2 cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.78 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Si atom to form distorted MnTa5Mn6Si cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.27 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.76 Å. Si is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMnSi by Materials Project

TaMnSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to six Mn and five Si atoms. There are a spread of Ta–Mn bond distances ranging from 2.72–2.81 Å. There are a spread of Ta–Si bond distances ranging from 2.60–2.78 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are three shorter (2.60 Å) and two longer (2.61 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.63 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.45 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. There are two shorter (2.40 Å) and two longer (2.47 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Mn atoms.

36 MATERIALS SCIENCE↗