Materials Data on Ti2In5 by Materials Project

Abstract

Ti2In5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.18–3.34 Å. In the second Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.20–3.34 Å. In the third Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.18–3.36 Å. In the fourth Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.20–3.35 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.35 Å. In the second In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.36 Å. In the third In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.35 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.34 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to four Ti and six In atoms. There are a spread of In–In bond distances ranging from 3.14–3.29 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are two shorter (3.14 Å) and one longer (3.35 Å) In–In bond lengths. In the seventh In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.34 Å. In the eighth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are two shorter (3.14 Å) and one longer (3.28 Å) In–In bond lengths. In the ninth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. Both In–In bond lengths are 3.14 Å. In the tenth In site, In is bonded in a 10-coordinate geometry to four Ti and six In atoms. Both In–In bond lengths are 3.14 Å.