Materials Data on La4Ni3Sn8 by Materials Project

Abstract

La4Ni3Sn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.54 Å. There are a spread of La–Sn bond distances ranging from 3.39–3.59 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.72 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.38–3.64 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.59 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.58 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.23 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms.