Materials Data on Sm4Ge9Ir13 by Materials Project

Abstract

Sm4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.20–3.54 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.21 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.51 Å. There are two shorter (3.15 Å) and four longer (3.16 Å) Sm–Ge bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.19–3.54 Å. There are two shorter (3.12 Å) and four longer (3.15 Å) Sm–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.63 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.58 Å. In the fourth Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge and corner-sharing IrSm4Ge4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Ir–Ge bond lengths. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Sm and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Ir–Ge bond lengths. In the seventh Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing IrSm4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.48–2.52 Å. In the eighth Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sm and five Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Ir atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms.