Materials Data on V4P2C by Materials Project

Abstract

V4CP2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to two equivalent C4- and four P3- atoms to form a mixture of edge, face, and corner-sharing VP4C2 octahedra. The corner-sharing octahedral tilt angles are 44°. Both V–C bond lengths are 2.09 Å. There are two shorter (2.37 Å) and two longer (2.38 Å) V–P bond lengths. In the second V+2.50+ site, V+2.50+ is bonded in a 2-coordinate geometry to two equivalent C4- and three P3- atoms. Both V–C bond lengths are 2.04 Å. There are one shorter (2.40 Å) and two longer (2.78 Å) V–P bond lengths. In the third V+2.50+ site, V+2.50+ is bonded in a 5-coordinate geometry to one C4- and four P3- atoms. The V–C bond length is 2.02 Å. There are two shorter (2.38 Å) and two longer (2.42 Å) V–P bond lengths. C4- is bonded to six V+2.50+ atoms to form CV6 octahedra that share corners with two equivalent PV7 pentagonal bipyramids, corners with two equivalent PV6 pentagonal pyramids, edges with two equivalent CV6 octahedra, edges with four equivalent PV7 pentagonal bipyramids, and an edgeedge with one PV6 pentagonal pyramid. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent V+2.50+ atoms to form distorted PV6 pentagonal pyramids that share corners with six equivalent CV6 octahedra, edges with three equivalent CV6 octahedra, edges with six equivalent PV7 pentagonal bipyramids, and faces with two equivalent PV6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine V+2.50+ atoms. In the third P3- site, P3- is bonded to seven V+2.50+ atoms to form distorted PV7 pentagonal bipyramids that share corners with two equivalent CV6 octahedra, corners with two equivalent PV7 pentagonal bipyramids, edges with four equivalent CV6 octahedra, edges with two equivalent PV7 pentagonal bipyramids, and edges with two equivalent PV6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°.