Materials Data on Ti2Mn3V by Materials Project

Abstract

Mn3Ti2V is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.92–3.11 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.89 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.92 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. The Ti–Ti bond length is 3.11 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. V is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted VTi6Mn4V2 cuboctahedra that share corners with four equivalent VTi6Mn4V2 cuboctahedra, corners with fourteen MnTi6Mn6 cuboctahedra, edges with two equivalent VTi6Mn4V2 cuboctahedra, edges with four equivalent MnTi6Mn6 cuboctahedra, faces with four equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn2V4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.44 Å) V–V bond lengths. There are a spread of V–Mn bond distances ranging from 2.35–2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti, four equivalent V, and two equivalent Mn atoms to form distorted MnTi6Mn2V4 cuboctahedra that share corners with eighteen MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with eight equivalent VTi6Mn4V2 cuboctahedra, and faces with ten MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.47 Å. In the second Mn site, Mn is bonded to six Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with six equivalent VTi6Mn4V2 cuboctahedra, corners with twelve MnTi6Mn2V4 cuboctahedra, edges with two equivalent MnTi6Mn6 cuboctahedra, edges with four equivalent VTi6Mn4V2 cuboctahedra, faces with two equivalent VTi6Mn4V2 cuboctahedra, and faces with sixteen MnTi6Mn2V4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with eight equivalent VTi6Mn4V2 cuboctahedra, corners with ten MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with four equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.39 Å. In the fourth Mn site, Mn is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with four equivalent VTi6Mn4V2 cuboctahedra, corners with eight MnTi6Mn2V4 cuboctahedra, edges with six equivalent MnTi6Mn4V2 cuboctahedra, faces with six equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn2V4 cuboctahedra.