DOI: 10.17188/1710590
title: Materials Data on TiCr2P3 by Materials Project

description: TiCr2P3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ti–P bond distances ranging from 2.40–2.64 Å. In the second Ti4+ site, Ti4+ is bonded to six P3- atoms to form distorted TiP6 octahedra that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent TiP6 octahedra, edges with two equivalent CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–P bond distances ranging from 2.41–2.57 Å. In the third Ti4+ site, Ti4+ is bonded to six P3- atoms to form distorted TiP6 octahedra that share corners with twelve CrP6 octahedra, edges with two equivalent TiP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–P bond distances ranging from 2.40–2.57 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ti–P bond distances ranging from 2.43–2.66 Å. There are eight inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent TiP6 octahedra, corners with four equivalent CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent TiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Cr–P bond distances ranging from 2.33–2.54 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent TiP6 octahedra, corners with eight CrP6 octahedra, edges with six CrP6 octahedra, and faces with two equivalent TiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Cr–P bond distances ranging from 2.32–2.54 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with eight CrP6 octahedra, edges with two equivalent TiP6 octahedra, edges with two equivalent CrP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Cr–P bond distances ranging from 2.32–2.46 Å. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent TiP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Cr–P bond distances ranging from 2.33–2.42 Å. In the fifth Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with twelve CrP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four TiP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Cr–P bond distances ranging from 2.35–2.51 Å. In the sixth Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent TiP6 octahedra, corners with four equivalent CrP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Cr–P bond distances ranging from 2.26–2.40 Å. In the seventh Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent TiP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–P bond distances ranging from 2.30–2.38 Å. In the eighth Cr+2.50+ site, Cr+2.50+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight TiP6 octahedra, edges with six CrP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Cr–P bond distances ranging from 2.26–2.37 Å. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to one Ti4+ and five Cr+2.50+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to two Ti4+ and four Cr+2.50+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to one Ti4+ and five Cr+2.50+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two Ti4+ and four Cr+2.50+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to one Ti4+ and five Cr+2.50+ atoms. In the sixth P3- site, P3- is bonded in a 6-coordinate geometry to one Ti4+ and five Cr+2.50+ atoms. In the seventh P3- site, P3- is bonded in a 6-coordinate geometry to four Ti4+ and two Cr+2.50+ atoms. In the eighth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four Cr+2.50+ atoms. In the ninth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four Cr+2.50+ atoms. In the tenth P3- site, P3- is bonded in a 6-coordinate geometry to four Ti4+ and two Cr+2.50+ atoms. In the eleventh P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four Cr+2.50+ atoms. In the twelfth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four Cr+2.50+ atoms.