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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(P3Ru)4 by Materials Project

CeRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent P1- atoms to form CeP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Ce–P bond lengths are 3.11 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent CeP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.36 Å. P1- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(P3Ru)4 by Materials Project

TbRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent P1- atoms to form TbP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Tb–P bond lengths are 3.11 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent TbP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.36 Å. P1- is bonded in a 5-coordinate geometry to one Tb3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. Both P–P bond lengths are 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(P3Ru)4 by Materials Project

LaRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent P1- atoms to form LaP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All La–P bond lengths are 3.13 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent LaP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one La3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.30 Å) and one longer (2.34 Å) P–P bond lengths.

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 Pr(P3Ru)4 by Materials Project

PrRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent P1- atoms to form PrP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Pr–P bond lengths are 3.13 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent PrP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one Pr3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(P3Ru)4 by Materials Project

EuRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent P1- atoms to form EuP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Eu–P bond lengths are 3.13 Å. Ru+2.50+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent EuP12 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one Eu2+, two equivalent Ru+2.50+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(P3Ru)4 by Materials Project

Th(RuP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent P1- atoms to form ThP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Th–P bond lengths are 3.11 Å. Ru2+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent ThP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.36 Å. P1- is bonded in a 5-coordinate geometry to one Th4+, two equivalent Ru2+, and two equivalent P1- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(P3Ru)4 by Materials Project

Nd(RuP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent P1- atoms to form NdP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Nd–P bond lengths are 3.12 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent NdP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗