Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Nd-Ni-P”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2Ni7P4 by Materials Project

Nd2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded to five P3- atoms to form distorted NdP5 trigonal bipyramids that share corners with two equivalent NdP6 pentagonal pyramids, corners with seven NiP4 tetrahedra, corners with four equivalent NdP5 trigonal bipyramids, an edgeedge with one NdP6 pentagonal pyramid, edges with six NiP4 tetrahedra, and edges with two equivalent NdP5 trigonal bipyramids. There are a spread of Nd–P bond distances ranging from 2.98–3.04 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with eight NiP4 tetrahedra, corners with two equivalent NdP5 trigonal bipyramids, edges with nine NiP4 tetrahedra, an edgeedge with one NdP5 trigonal bipyramid, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.89–2.95 Å. There are seven inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.19 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.14 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, corners with two equivalent NdP5 trigonal bipyramids, edges with three equivalent NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.39 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eleven NiP4 tetrahedra, corners with two equivalent NdP5 trigonal bipyramids, edges with two equivalent NdP6 pentagonal pyramids, and edges with three equivalent NdP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.46 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, a cornercorner with one NdP5 trigonal bipyramid, an edgeedge with one NdP6 pentagonal pyramid, edges with two equivalent NiP4 tetrahedra, and edges with two equivalent NdP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.25–2.41 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with six NiP4 tetrahedra, corners with two equivalent NdP5 trigonal bipyramids, edges with three equivalent NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and an edgeedge with one NdP5 trigonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.29–2.40 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd+2.50+ and seven Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Nd+2.50+ and five Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd+2.50+ and seven Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Nd+2.50+ and six Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(NiP)2 by Materials Project

NdNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Nd–P bond lengths are 3.04 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiP by Materials Project

NdNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded to six equivalent P3- atoms to form edge-sharing NdP6 octahedra. All Nd–P bond lengths are 3.07 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Nd–P bond lengths are 3.06 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 3-coordinate geometry to six Nd2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd8Ni18P11 by Materials Project

Nd8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 3.00–3.12 Å. There are two shorter (2.98 Å) and four longer (3.02 Å) Nd–P bond lengths. In the second Nd site, Nd is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 3.03–3.11 Å. There are four shorter (3.00 Å) and two longer (3.04 Å) Nd–P bond lengths. In the third Nd site, Nd is bonded in a 2-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 2.94–3.17 Å. All Nd–P bond lengths are 3.08 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Nd–P bond distances ranging from 2.98–3.04 Å. In the fifth Nd site, Nd is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing NdNi6P6 cuboctahedra. All Nd–Ni bond lengths are 3.04 Å. All Nd–P bond lengths are 3.02 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Nd and three P atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Nd and three P atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Nd, one Ni, and three P atoms. The Ni–Ni bond length is 2.54 Å. There are one shorter (2.22 Å) and two longer (2.37 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Nd, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.47 Å. The Ni–P bond length is 2.17 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ni atoms. Both Ni–Ni bond lengths are 2.39 Å. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Nd and three P atoms. There are two shorter (2.25 Å) and one longer (2.31 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiNd4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.36 Å. In the eighth Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiNd4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.36 Å. In the ninth Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted face and edge-sharing NiNd4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Nd and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ni7P5 by Materials Project

Nd3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.99–3.03 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with six NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are four shorter (2.99 Å) and two longer (3.03 Å) Nd–P bond lengths. In the third Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with six NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are four shorter (2.99 Å) and two longer (3.04 Å) Nd–P bond lengths. In the fourth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with eight NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.98–3.04 Å. In the fifth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with eight NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are four shorter (2.99 Å) and two longer (3.04 Å) Nd–P bond lengths. In the sixth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with eight NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.99–3.03 Å. In the seventh Nd+2.67+ site, Nd+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.93–3.04 Å. In the eighth Nd+2.67+ site, Nd+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.93–3.03 Å. In the ninth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.97–3.03 Å. In the tenth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.97–3.03 Å. In the eleventh Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are two shorter (3.01 Å) and four longer (3.03 Å) Nd–P bond lengths. In the twelfth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are two shorter (3.00 Å) and four longer (3.03 Å) Nd–P bond lengths. There are twenty-eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.39 Å. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.39 Å. In the third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.35–2.37 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Ni–P bond lengths. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Ni–P bond lengths. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.36 Å. In the ninth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.41 Å. In the tenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.42 Å. In the eleventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. In the twelfth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the thirteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fifteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.36 Å) Ni–P bond lengths. In the sixteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.36 Å) Ni–P bond lengths. In the seventeenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.36 Å) Ni–P bond lengths. In the eighteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the nineteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Ni–P bond lengths. In the twentieth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Ni–P bond lengths. In the twenty-first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Ni–P bond lengths. In the twenty-second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.30 Å. In the twenty-third Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.32 Å. In the twenty-fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) Ni–P bond lengths. In the twenty-fifth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-sixth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-seventh Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.15 Å) and two longer (2.37 Å) Ni–P bond lengths. In the twenty-eighth Ni1+ si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ni12P5 by Materials Project

Nd2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to ten Ni and four P atoms. There are a spread of Nd–Ni bond distances ranging from 2.98–3.19 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nd–P bond lengths. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Nd–P bond distances ranging from 3.06–3.12 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Nd and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Nd and three P atoms. There are one shorter (2.13 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.43 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd and three equivalent P atoms. There are one shorter (2.19 Å) and two longer (2.33 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Nd and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.25 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Nd and two P atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd and three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Nd and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd9(Ni13P6)2 by Materials Project

Nd9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.18 Å. All Nd–P bond lengths are 3.11 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 3.01–3.13 Å. All Nd–P bond lengths are 2.99 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 2.98–3.11 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Nd–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Nd, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.14 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ni atoms. There are two shorter (2.39 Å) and two longer (2.51 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Nd, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the seventh Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Nd, one Ni, and three P atoms. There are one shorter (2.24 Å) and two longer (2.36 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ni20P13 by Materials Project

Nd6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four equivalent NdP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent NdP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.94–3.00 Å. In the second Nd3+ site, Nd3+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four equivalent NdP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.90–2.99 Å. There are eight inequivalent Ni+1.05+ sites. In the first Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.39 Å. In the second Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.30 Å. In the third Ni+1.05+ site, Ni+1.05+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.64 Å. In the fourth Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. In the fifth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with five NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the seventh Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the eighth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and five Ni+1.05+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+ and seven Ni+1.05+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.05+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and five Ni+1.05+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+ and seven Ni+1.05+ atoms.

36 MATERIALS SCIENCE↗