Materials Data on Ti7P4 by Materials Project

Abstract

Ti7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.45 Å) and two longer (2.64 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.49 Å) and two longer (2.62 Å) Ti–P bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.96 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.63 Å. In the fifth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.42–2.55 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.89 Å. In the seventh Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.54 Å) Ti–P bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.55–2.76 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the second P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the third P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.