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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(Ni5P3)2 by Materials Project

Sr(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Sr–P bond distances ranging from 3.20–3.56 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Ni–P bond distances ranging from 2.31–2.46 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.34 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.30 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.32 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNi5P3 by Materials Project

SrNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Sr–P bond distances ranging from 3.10–3.26 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.35 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.37 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ni–P bond lengths are 2.32 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Sr2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sr2+ and seven Ni+1.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NiP)2 by Materials Project

SrNi2P2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.16 Å) and four longer (3.19 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Sr–P bond lengths are 3.24 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Sr2+ and four Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four Ni2+, and one P3- atom. The P–P bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNi9P5 by Materials Project

SrNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Sr–P bond lengths are 3.33 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.51 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Ni5P3)2 by Materials Project

Sr(Ni5P3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Sr–P bond distances ranging from 3.17–3.55 Å. There are seven inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.33 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.31 Å. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.33–2.53 Å. In the fifth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.38 Å. In the sixth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.35 Å. In the seventh Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.45 Å) Ni–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.60+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NiP2)2 by Materials Project

Sr(NiP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P1- atoms to form distorted SrP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra and edges with four equivalent SrP8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.14 Å) Sr–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form NiP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.22 Å) Ni–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ni1+, and two equivalent P1- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗