DOI: 10.17188/1695049
title: Materials Data on Sn15Ru3O14 by Materials Project

description: Ru3Sn15O14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded to six Sn atoms to form RuSn6 octahedra that share corners with two equivalent RuSn6 octahedra, corners with six OSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and an edgeedge with one OSn4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ru–Sn bond distances ranging from 2.58–2.67 Å. In the second Ru site, Ru is bonded to six Sn atoms to form RuSn6 octahedra that share corners with two equivalent RuSn6 octahedra, corners with seven OSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ru–Sn bond distances ranging from 2.55–2.63 Å. In the third Ru site, Ru is bonded to six Sn atoms to form RuSn6 octahedra that share corners with four RuSn6 octahedra, corners with four OSn4 tetrahedra, and corners with three equivalent OSn4 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.58 Å) and five longer (2.64 Å) Ru–Sn bond lengths. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to one Ru and three O atoms. All Sn–O bond lengths are 2.11 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to one Ru and four O atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.28 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Ru and four O atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.30 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Ru and four O atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.35 Å. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to one Ru and three O atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Sn–O bond lengths. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to one Ru and four O atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.34 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to two Ru and two O atoms. There are one shorter (2.19 Å) and one longer (2.38 Å) Sn–O bond lengths. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to one Ru and three O atoms. There are two shorter (2.06 Å) and one longer (2.11 Å) Sn–O bond lengths. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to two Ru and two O atoms. There are one shorter (2.15 Å) and one longer (2.33 Å) Sn–O bond lengths. In the tenth Sn site, Sn is bonded in a 5-coordinate geometry to one Ru and four O atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.36 Å. In the eleventh Sn site, Sn is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to four Sn atoms to form distorted OSn4 tetrahedra that share corners with three RuSn6 octahedra and corners with five OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. In the second O site, O is bonded to four Sn atoms to form distorted OSn4 trigonal pyramids that share corners with four RuSn6 octahedra, a cornercorner with one OSn4 tetrahedra, and an edgeedge with one RuSn6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. In the third O site, O is bonded to four Sn atoms to form distorted OSn4 tetrahedra that share corners with three RuSn6 octahedra and corners with five OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. In the fourth O site, O is bonded to four Sn atoms to form distorted OSn4 tetrahedra that share corners with four RuSn6 octahedra and an edgeedge with one RuSn6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the tenth O site, O is bonded to four Sn atoms to form distorted OSn4 tetrahedra that share corners with four RuSn6 octahedra, corners with three OSn4 tetrahedra, and a cornercorner with one OSn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 60–64°.