Materials Data on Ti2P by Materials Project

Abstract

Ti2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are twelve inequivalent Ti sites. In the first Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the second 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 2.66–2.71 Å. In the third Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the fourth 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 2.66–2.71 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. In the sixth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.70 Å) Ti–P bond lengths. In the eighth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the ninth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the tenth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. 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. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.