Materials Data on CrSiW by Materials Project
CrSiW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of W–Si bond distances ranging from 2.75–2.82 Å. In the second W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.37 Å. There are a spread of Cr–Si bond distances ranging from 2.39–2.42 Å. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Cr–Cr bond lengths. There are one shorter (2.39 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+ and six Cr2+ atoms to form SiCr6W6 cuboctahedra that share corners with fourteen SiCr6W6 cuboctahedra, edges with six SiCr6W6 cuboctahedra, and faces with four equivalent SiCr2Si4W6 cuboctahedra. In the second Si4- site, Si4- is bonded to six W2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiCr2Si4W6 cuboctahedra that share corners with eight SiCr6W6 cuboctahedra, edges with two equivalent SiCr2Si4W6 cuboctahedra, and faces with ten SiCr6W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.38–2.46 Å. In the third Si4- site, Si4- is bonded to six W2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiCr2Si4W6 cuboctahedra that share corners with six SiCr6W6 cuboctahedra, edges with six SiCr6W6 cuboctahedra, and faces with eight equivalent SiCr2Si4W6 cuboctahedra.