Materials Data on TiMnSi2 by Materials Project

Abstract

TiMnSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with two equivalent MnSi6 octahedra, corners with two equivalent TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, and faces with two equivalent MnSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Si bond distances ranging from 2.60–2.70 Å. In the second Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.58–2.83 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.47 Å. In the second Mn4+ site, Mn4+ is bonded to six Si4- atoms to form distorted MnSi6 octahedra that share corners with two equivalent TiSi7 pentagonal bipyramids, edges with two equivalent MnSi6 octahedra, and faces with two equivalent TiSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.44 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four Mn4+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three Ti4+, three Mn4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the third Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Ti4+ and two equivalent Mn4+ atoms. In the fourth Si4- site, Si4- is bonded in a 2-coordinate geometry to six Ti4+, two equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Ti4+ and four Mn4+ atoms.