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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PRu by Materials Project

Ru(P) is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ru3+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing RuP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Ru–P bond distances ranging from 2.35–2.54 Å. P3- is bonded in a 8-coordinate geometry to six equivalent Ru3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PRu2 by Materials Project

Ru2P is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Ru–P bond distances ranging from 2.28–2.44 Å. In the second Ru site, Ru is bonded in a 3-coordinate geometry to five equivalent P atoms. There are a spread of Ru–P bond distances ranging from 2.31–2.91 Å. P is bonded in a 9-coordinate geometry to nine Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4Ru by Materials Project

RuP4 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with two equivalent RuP6 octahedra, corners with fourteen PP3Ru tetrahedra, and an edgeedge with one RuP6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.33–2.42 Å. In the second Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.37–2.40 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P1- site, P1- is bonded to two Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with two RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 65–72°. The P–P bond length is 2.19 Å. In the third P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 51–79°. There are one shorter (2.22 Å) and one longer (2.31 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to two Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. The P–P bond length is 2.23 Å. In the fifth P1- site, P1- is bonded to two equivalent Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with three RuP6 octahedra, corners with eleven PP3Ru tetrahedra, and an edgeedge with one PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. The P–P bond length is 2.21 Å. In the sixth P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with four RuP6 octahedra and corners with ten PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 44–78°. The P–P bond length is 2.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Ru by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4Ru by Materials Project

RuP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Ru4+ and two equivalent P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five equivalent RuP6 octahedra and corners with nine PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–80°. The P–P bond length is 2.32 Å.

36 MATERIALS SCIENCE↗