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DOE OSTI2020

Materials Data on LaSi4Ni9 by Materials Project

LaNi9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.29 Å. There are three inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Ni–Si bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.31–2.51 Å. In the third Ni+1.44+ site, Ni+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent La3+, nine Ni+1.44+, and one Si4- atom. The Si–Si bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(SiNi)4 by Materials Project

La3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) La–Si bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.18 Å. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.35 Å) and one longer (2.39 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Ni+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SiNi)2 by Materials Project

LaNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.18 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.35 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSiNi by Materials Project

LaNiSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LaSi6 pentagonal pyramids. There are four shorter (3.16 Å) and two longer (3.17 Å) La–Si bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Ni–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSi2Ni by Materials Project

LaNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All La–Ni bond lengths are 3.20 Å. There are a spread of La–Si bond distances ranging from 3.13–3.26 Å. Ni is bonded in a 9-coordinate geometry to four equivalent La and five Si atoms. There are three shorter (2.34 Å) and two longer (2.40 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ni atoms.

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 La6Si3Ni2 by Materials Project

La6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.95 Å. There are one shorter (3.16 Å) and two longer (3.18 Å) La–Si bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.22 Å. In the third La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.23 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.96 Å) and two longer (3.16 Å) La–Ni bond lengths. The La–Si bond length is 3.14 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.01 Å) and two longer (3.13 Å) La–Ni bond lengths. The La–Si bond length is 3.12 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.97 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) La–Si bond lengths. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.24 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.16 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.14 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.29 Å. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.19 Å. There are a spread of La–Si bond distances ranging from 3.13–3.31 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.16 Å) and two longer (3.29 Å) La–Ni bond lengths. There are two shorter (3.06 Å) and one longer (3.19 Å) La–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six La and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six La and three Si atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six La, two Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si3Ni by Materials Project

La2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing LaSi9Ni3 cuboctahedra. All La–Ni bond lengths are 3.15 Å. There are three shorter (3.15 Å) and six longer (3.27 Å) La–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Ni–Si bond lengths are 2.37 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Si7Ni3 by Materials Project

La3Ni3Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.12–3.23 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.38 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.39 Å. In the third Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.38 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.54 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent La3+, one Ni1+, and four Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSi2Ni9 by Materials Project

LaNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to eighteen Ni and four equivalent Si atoms. There are a spread of La–Ni bond distances ranging from 3.06–3.20 Å. All La–Si bond lengths are 3.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.63 Å. All Ni–Si bond lengths are 2.59 Å. In the second Ni site, Ni is bonded to two equivalent La, eight Ni, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing NiLa2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.34 Å) and one longer (2.39 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to two equivalent La and ten Ni atoms.

36 MATERIALS SCIENCE↗