Materials Data on ZrCoSi by Materials Project

Abstract

ZrCoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.90–2.92 Å. In the second Zr2+ site, Zr2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.85–3.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.45 Å. In the second Co2+ site, Co2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Zr2+ and six Co2+ atoms to form SiZr6Co6 cuboctahedra that share corners with fourteen SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with four equivalent SiZr6Co2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four Si4- atoms to form distorted SiZr6Co2Si4 cuboctahedra that share corners with eight SiZr6Co2Si4 cuboctahedra, edges with two equivalent SiZr6Co2Si4 cuboctahedra, and faces with ten SiZr6Co6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.46–2.60 Å. In the third Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiZr6Co2Si4 cuboctahedra that share corners with six SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with eight equivalent SiZr6Co2Si4 cuboctahedra.