Materials Data on La3Si7Ni3 by Materials Project

Abstract

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.