Materials Data on ZrTaSi by Materials Project

Abstract

ZrTaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. There are a spread of Zr–Zr bond distances ranging from 3.20–3.29 Å. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ta, and five Si atoms. There are two shorter (3.29 Å) and one longer (3.49 Å) Zr–Zr bond lengths. There are a spread of Zr–Ta bond distances ranging from 3.08–3.24 Å. There are a spread of Zr–Si bond distances ranging from 3.03–3.17 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ta, and five Si atoms. There are one shorter (3.23 Å) and two longer (3.29 Å) Zr–Zr bond lengths. There are a spread of Zr–Ta bond distances ranging from 3.08–3.24 Å. There are a spread of Zr–Si bond distances ranging from 3.03–3.17 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six Zr and six Si atoms to form distorted TaZr6Si6 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with fourteen TaZr6Si6 cuboctahedra, edges with six TaZr6Si6 cuboctahedra, faces with four equivalent TaZr6Ta4Si2 cuboctahedra, and faces with six equivalent SiZr6Ta4Si2 cuboctahedra. There are a spread of Ta–Si bond distances ranging from 2.60–2.70 Å. In the second Ta site, Ta is bonded to six Zr, four Ta, and two equivalent Si atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with eight TaZr6Si6 cuboctahedra, edges with two equivalent TaZr6Ta4Si2 cuboctahedra, faces with six equivalent SiZr6Ta4Si2 cuboctahedra, and faces with ten TaZr6Si6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.61–2.79 Å. Both Ta–Si bond lengths are 2.71 Å. In the third Ta site, Ta is bonded to six Zr, four equivalent Ta, and two equivalent Si atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with six TaZr6Si6 cuboctahedra, edges with six TaZr6Si6 cuboctahedra, faces with six equivalent SiZr6Ta4Si2 cuboctahedra, and faces with eight equivalent TaZr6Ta4Si2 cuboctahedra. Both Ta–Si bond lengths are 2.69 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Zr, four Ta, and two equivalent Si atoms to form distorted SiZr6Ta4Si2 cuboctahedra that share corners with eight TaZr6Si6 cuboctahedra, edges with six equivalent SiZr6Ta4Si2 cuboctahedra, faces with two equivalent SiZr6Ta4Si2 cuboctahedra, and faces with twelve TaZr6Si6 cuboctahedra. Both Si–Si bond lengths are 2.77 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to six Zr, two equivalent Ta, and four Si atoms. There are one shorter (2.58 Å) and one longer (2.87 Å) Si–Si bond lengths.