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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr4(PPd)5 by Materials Project

Sr4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing SrP7Pd5 cuboctahedra. There are a spread of Sr–Pd bond distances ranging from 3.19–3.26 Å. There are a spread of Sr–P bond distances ranging from 3.23–3.27 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.27–3.31 Å. There are a spread of Sr–P bond distances ranging from 3.24–3.28 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sr and three P atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sr, two equivalent Pd, and one P atom. The P–P bond length is 2.27 Å. In the second P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. The P–P bond length is 2.70 Å. In the third P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. In the fourth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PPd)2 by Materials Project

Sr(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P3- atoms to form SrP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent SrP8 hexagonal bipyramids. All Sr–P bond lengths are 3.23 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.52 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(PPd)3 by Materials Project

Sr2(PdP)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.28–3.31 Å. There are four shorter (3.22 Å) and two longer (3.32 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.30 Å. There are four shorter (3.20 Å) and four longer (3.23 Å) Sr–P bond lengths. In the third Sr site, Sr is bonded in a 2-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.28 Å. There are four shorter (3.21 Å) and four longer (3.22 Å) Sr–P bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.26–3.28 Å. There are four shorter (3.21 Å) and two longer (3.29 Å) Sr–P bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 3.01 Å. All Pd–P bond lengths are 2.53 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.52 Å. In the seventh Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.55 Å. In the eighth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.54 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.27 Å. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.28 Å. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the sixth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(PPd)3 by Materials Project

Sr2(PdP)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.27–3.31 Å. There are four shorter (3.19 Å) and two longer (3.39 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.21–3.28 Å. There are four shorter (3.18 Å) and four longer (3.20 Å) Sr–P bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.20–3.28 Å. There are four shorter (3.18 Å) and four longer (3.20 Å) Sr–P bond lengths. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.26–3.30 Å. There are four shorter (3.19 Å) and two longer (3.36 Å) Sr–P bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.41 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.43 Å) and two longer (2.47 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.52 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.52 Å. In the seventh Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.56 Å. In the eighth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.55 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.21 Å. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.21 Å. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the sixth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗