Materials Data on LaNi5As3 by Materials Project

Abstract

LaNi5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of La–As bond distances ranging from 3.12–3.27 Å. In the second La3+ site, La3+ is bonded to six As3- atoms to form distorted LaAs6 pentagonal pyramids that share corners with twelve NiAs4 tetrahedra, edges with eleven NiAs4 tetrahedra, and faces with two equivalent LaAs6 pentagonal pyramids. There are two shorter (3.09 Å) and four longer (3.12 Å) La–As bond lengths. There are ten inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one LaAs6 pentagonal pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.34–2.40 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a distorted square co-planar geometry to four As3- atoms. All Ni–As bond lengths are 2.57 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one LaAs6 pentagonal pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.45 Å. In the fourth Ni+1.20+ site, Ni+1.20+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Ni–As bond distances ranging from 2.40–2.66 Å. In the fifth Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with eight NiAs4 tetrahedra, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.41 Å. In the sixth Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one LaAs6 pentagonal pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.41 Å. In the seventh Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with thirteen NiAs4 tetrahedra, edges with three equivalent LaAs6 pentagonal pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.40–2.44 Å. In the eighth Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, edges with two equivalent LaAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.51 Å. In the ninth Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with nine NiAs4 tetrahedra, edges with two equivalent LaAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.34–2.48 Å. In the tenth Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with twelve NiAs4 tetrahedra, an edgeedge with one LaAs6 pentagonal pyramid, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.47 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Ni+1.20+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Ni+1.20+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to three La3+ and six Ni+1.20+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Ni+1.20+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Ni+1.20+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Ni+1.20+ atoms.