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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2P6Rh7 by Materials Project

Sr2Rh7P6 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten Rh and eight P atoms. There are a spread of Sr–Rh bond distances ranging from 3.32–3.64 Å. There are a spread of Sr–P bond distances ranging from 3.26–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted tetrahedral geometry to four equivalent Rh and four equivalent P atoms. All Rh–Rh bond lengths are 2.74 Å. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr, four equivalent Rh, and four P atoms. There are two shorter (2.76 Å) and two longer (2.87 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.34–2.46 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sr, three Rh, and four P atoms. There are a spread of Rh–P bond distances ranging from 2.30–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Rh, and one P atom. The P–P bond length is 2.29 Å. In the second P site, P is bonded in a 7-coordinate geometry to two equivalent Sr and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PRh)2 by Materials Project

SrRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent P atoms. All Sr–P bond lengths are 3.27 Å. Rh is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing RhP4 tetrahedra. All Rh–P bond lengths are 2.37 Å. P is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2P7Rh12 by Materials Project

Sr2Rh12P7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Rh and six equivalent P atoms to form distorted SrP6Rh12 cuboctahedra that share corners with six equivalent SrP6Rh6 cuboctahedra, corners with three equivalent PRh6 octahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhSrP4 tetrahedra, and faces with two equivalent SrP6Rh12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–Rh bond distances ranging from 3.13–3.43 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded to six equivalent Rh and six equivalent P atoms to form distorted SrP6Rh6 cuboctahedra that share corners with six equivalent SrP6Rh12 cuboctahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent SrP6Rh6 cuboctahedra. All Sr–Rh bond lengths are 3.13 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to one Sr and four P atoms to form distorted RhSrP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with nine RhSrP4 tetrahedra, an edgeedge with one SrP6Rh12 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with seven RhSrP4 tetrahedra, an edgeedge with one SrP6Rh6 cuboctahedra, and edges with two equivalent RhSrP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.52 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. In the fourth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded to six Rh atoms to form distorted PRh6 octahedra that share corners with three equivalent SrP6Rh12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms.

36 MATERIALS SCIENCE↗