Materials Data on Ti7Ni3N10 by Materials Project

Abstract

Ti7Ni3N10 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one NiN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.09–2.15 Å. In the second Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent NiN6 pentagonal pyramids. There are four shorter (2.12 Å) and two longer (2.17 Å) Ti–N bond lengths. In the third Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.14 Å. In the fourth Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, and edges with four equivalent TiN6 pentagonal pyramids. There are four shorter (2.14 Å) and two longer (2.18 Å) Ti–N bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (1.99 Å) and two longer (2.54 Å) Ni–N bond lengths. In the second Ni2+ site, Ni2+ is bonded to six N3- atoms to form distorted NiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ni–N bond distances ranging from 2.03–2.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ti+3.43+ and two equivalent Ni2+ atoms. In the second N3- site, N3- is bonded to four Ti+3.43+ and two Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing NTi4Ni2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.43+ and one Ni2+ atom.