Materials Data on NbVSi by Materials Project

Abstract

NbVSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.88–2.94 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with six SiNb6V4Si2 cuboctahedra, corners with six equivalent NbSi5 trigonal bipyramids, edges with four equivalent SiNb6V2Si4 cuboctahedra, and an edgeedge with one NbSi5 trigonal bipyramid. There are a spread of Nb–Si bond distances ranging from 2.83–2.91 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a hexagonal planar geometry to six Si4- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) V–Si bond lengths. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to four V2+ and two equivalent Si4- atoms. There are a spread of V–V bond distances ranging from 2.39–2.56 Å. Both V–Si bond lengths are 2.51 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to four equivalent V2+ and two equivalent Si4- atoms. Both V–Si bond lengths are 2.51 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Nb2+, four V2+, and two equivalent Si4- atoms to form distorted SiNb6V4Si2 cuboctahedra that share corners with four equivalent SiNb6V2Si4 cuboctahedra, corners with four equivalent NbSi5 trigonal bipyramids, edges with six equivalent SiNb6V4Si2 cuboctahedra, and faces with eight SiNb6V4Si2 cuboctahedra. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded to six Nb2+, two equivalent V2+, and four Si4- atoms to form distorted SiNb6V2Si4 cuboctahedra that share corners with eight SiNb6V4Si2 cuboctahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent SiNb6V2Si4 cuboctahedra, edges with four equivalent NbSi5 trigonal bipyramids, and faces with ten SiNb6V4Si2 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.56 Å) Si–Si bond lengths.