Materials Data on V18P9C2 by Materials Project

Abstract

V18C2P9 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent V sites. In the first V site, V is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.45 Å) and two longer (2.51 Å) V–P bond lengths. In the second V site, V is bonded in a 5-coordinate geometry to five P atoms. There are a spread of V–P bond distances ranging from 2.43–2.69 Å. In the third V site, V is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.37 Å) and two longer (2.58 Å) V–P bond lengths. In the fourth V site, V is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.33 Å) and two longer (2.49 Å) V–P bond lengths. In the fifth V site, V is bonded in a distorted single-bond geometry to one C and four equivalent P atoms. The V–C bond length is 1.96 Å. All V–P bond lengths are 2.47 Å. In the sixth V site, V is bonded in a 3-coordinate geometry to three C and two equivalent P atoms. There are one shorter (1.99 Å) and two longer (2.08 Å) V–C bond lengths. Both V–P bond lengths are 2.59 Å. In the seventh V site, V is bonded in a 2-coordinate geometry to two equivalent C and three P atoms. Both V–C bond lengths are 2.08 Å. There are two shorter (2.52 Å) and one longer (2.63 Å) V–P bond lengths. In the eighth V site, V is bonded in a 1-coordinate geometry to one C and four P atoms. The V–C bond length is 2.00 Å. There are two shorter (2.41 Å) and two longer (2.45 Å) V–P bond lengths. In the ninth V site, V is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing VP5 trigonal bipyramids. There are a spread of V–P bond distances ranging from 2.34–2.43 Å. In the tenth V site, V is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing VP5 trigonal bipyramids. There are a spread of V–P bond distances ranging from 2.29–2.38 Å. In the eleventh V site, V is bonded in a 2-coordinate geometry to two equivalent C and three P atoms. Both V–C bond lengths are 2.10 Å. There are two shorter (2.41 Å) and one longer (2.51 Å) V–P bond lengths. In the twelfth V site, V is bonded in a 4-coordinate geometry to five P atoms. There are a spread of V–P bond distances ranging from 2.40–2.80 Å. There are two inequivalent C sites. In the first C site, C is bonded to six V atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second C site, C is bonded to six V atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine V atoms. In the second P site, P is bonded to seven V atoms to form a mixture of distorted edge and corner-sharing PV7 pentagonal bipyramids. In the third P site, P is bonded in a 9-coordinate geometry to nine V atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight V atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine V atoms.