Materials Data on Zr2Sn by Materials Project

Abstract

Zr2Sn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.17 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.18 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.20 Å. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to three equivalent Zr and two Sn atoms. There are one shorter (3.16 Å) and two longer (3.26 Å) Zr–Zr bond lengths. There are one shorter (3.03 Å) and one longer (3.07 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and three Sn atoms. Both Zr–Zr bond lengths are 3.21 Å. There are a spread of Zr–Sn bond distances ranging from 3.05–3.14 Å. In the fifth Zr site, Zr is bonded to nine Zr and three Sn atoms to form distorted ZrZr9Sn3 cuboctahedra that share a cornercorner with one ZrZrSn4 cuboctahedra, edges with two equivalent ZrZr9Sn3 cuboctahedra, and faces with two equivalent ZrZr9Sn3 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.20 Å) Zr–Zr bond lengths. There are one shorter (3.15 Å) and two longer (3.20 Å) Zr–Sn bond lengths. In the sixth Zr site, Zr is bonded to one Zr and four Sn atoms to form distorted ZrZrSn4 cuboctahedra that share corners with three ZrZr9Sn3 cuboctahedra and edges with two equivalent ZrZrSn4 cuboctahedra. There are one shorter (3.15 Å) and three longer (3.17 Å) Zr–Sn bond lengths. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.21 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.06–3.24 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth Sn site, Sn is bonded in a distorted hexagonal planar geometry to six Zr atoms.