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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSi5 by Materials Project

LaSi5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to twelve Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.50 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to three equivalent La and three Si atoms. There are one shorter (2.35 Å) and two longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four equivalent La and three Si atoms. There are one shorter (2.39 Å) and two longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two equivalent La and four Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a distorted see-saw-like geometry to one La and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Si3 by Materials Project

La5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La+2.40+ sites. In the first La+2.40+ site, La+2.40+ is bonded to six Si4- atoms to form LaSi6 octahedra that share corners with six equivalent LaSi6 octahedra, corners with sixteen equivalent LaSi5 trigonal bipyramids, and faces with eight equivalent LaSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–58°. There are four shorter (3.24 Å) and two longer (3.47 Å) La–Si bond lengths. In the second La+2.40+ site, La+2.40+ is bonded to five Si4- atoms to form LaSi5 trigonal bipyramids that share corners with four equivalent LaSi6 octahedra, corners with twelve equivalent LaSi5 trigonal bipyramids, edges with seven equivalent LaSi5 trigonal bipyramids, faces with two equivalent LaSi6 octahedra, and a faceface with one LaSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of La–Si bond distances ranging from 3.13–3.27 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten La+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight La+2.40+ and one Si4- atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Si3Ni by Materials Project

La3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.35 Å. In the second La3+ site, La3+ is bonded to five Si4- atoms to form distorted LaSi5 trigonal bipyramids that share corners with six equivalent LaSi8 hexagonal bipyramids, corners with four equivalent LaSi5 trigonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent LaSi5 trigonal bipyramids. There are four shorter (3.12 Å) and one longer (3.32 Å) La–Si bond lengths. In the third La3+ site, La3+ is bonded to eight Si4- atoms to form distorted LaSi8 hexagonal bipyramids that share corners with four equivalent LaSi8 hexagonal bipyramids, corners with six equivalent LaSi5 trigonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, edges with two equivalent LaSi5 trigonal bipyramids, and faces with two equivalent LaSi8 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.19–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.29 Å) and two longer (2.38 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, one Ni3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaScSi by Materials Project

LaScSi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded to five equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing LaSi5 trigonal bipyramids. There are four shorter (3.22 Å) and one longer (3.33 Å) La–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.90 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent La2+ and four equivalent Sc2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4GaSi3 by Materials Project

La4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.15 Å) and two longer (3.27 Å) La–Si bond lengths. In the second La+2.50+ site, La+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing LaSi5 trigonal bipyramids. There are four shorter (3.15 Å) and one longer (3.29 Å) La–Si bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are one shorter (3.31 Å) and two longer (3.33 Å) La–Si bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.15–3.31 Å. Ga2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗