Materials Data on P3Ru by Materials Project

Abstract

RuP3 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six P+0.67- atoms to form RuP6 octahedra that share corners with five equivalent RuP6 octahedra, corners with nine PP3Ru tetrahedra, and edges with two equivalent RuP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ru–P bond distances ranging from 2.36–2.42 Å. In the second Ru2+ site, Ru2+ is bonded to six P+0.67- atoms to form RuP6 octahedra that share corners with five equivalent RuP6 octahedra, corners with eleven PPRu3 tetrahedra, and an edgeedge with one RuP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ru–P bond distances ranging from 2.31–2.42 Å. There are six inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded to three Ru2+ and one P+0.67- atom to form distorted PPRu3 tetrahedra that share a cornercorner with one RuP6 octahedra, corners with fifteen PP3Ru tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedral tilt angles are 70°. The P–P bond length is 2.22 Å. In the second P+0.67- site, P+0.67- is bonded to one Ru2+ and three P+0.67- atoms to form distorted PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of P–P bond distances ranging from 2.21–2.24 Å. In the third P+0.67- site, P+0.67- is bonded to one Ru2+ and three P+0.67- atoms to form PP3Ru tetrahedra that share corners with six RuP6 octahedra and corners with eight PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–82°. The P–P bond length is 2.22 Å. In the fourth P+0.67- site, P+0.67- is bonded to three Ru2+ and one P+0.67- atom to form PPRu3 tetrahedra that share a cornercorner with one RuP6 octahedra, corners with fifteen PPRu3 tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth P+0.67- site, P+0.67- is bonded to two Ru2+ and two P+0.67- atoms to form PP2Ru2 tetrahedra that share corners with four RuP6 octahedra and corners with twelve PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°. There are one shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the sixth P+0.67- site, P+0.67- is bonded to two equivalent Ru2+ and two P+0.67- atoms to form PP2Ru2 tetrahedra that share corners with three RuP6 octahedra, corners with eleven PPRu3 tetrahedra, and an edgeedge with one PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.