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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr(NiP)2 by Materials Project

Zr(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Zr–P bond lengths are 2.85 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.24 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ni20P13 by Materials Project

Zr6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with four equivalent ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, edges with seven NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are a spread of Zr–P bond distances ranging from 2.78–2.84 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with four equivalent ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are a spread of Zr–P bond distances ranging from 2.78–2.84 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with five NiP4 tetrahedra, edges with four ZrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.26 Å) Ni–P bond lengths. In the second Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six ZrP6 pentagonal pyramids, a cornercorner with one NiP5 square pyramid, corners with six NiP4 tetrahedra, edges with four ZrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.28 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ZrP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.53 Å. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.30 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.15 Å. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.16 Å. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with three equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.29 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.33 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.35+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ni12P7 by Materials Project

Zr2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.79 Å. In the second Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.78 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.33 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ZrP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.53 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.28 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ZrP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNiP by Materials Project

ZrNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent P3- atoms to form ZrP5 trigonal bipyramids that share corners with twelve equivalent NiP6 octahedra, corners with eight equivalent ZrP5 trigonal bipyramids, edges with six equivalent ZrP5 trigonal bipyramids, and faces with six equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are two shorter (2.61 Å) and three longer (2.62 Å) Zr–P bond lengths. Ni1+ is bonded to six equivalent P3- atoms to form distorted NiP6 octahedra that share corners with twelve equivalent NiP6 octahedra, corners with twelve equivalent ZrP5 trigonal bipyramids, edges with six equivalent NiP6 octahedra, faces with two equivalent NiP6 octahedra, and faces with six equivalent ZrP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. All Ni–P bond lengths are 2.93 Å. P3- is bonded to five equivalent Zr2+ and six equivalent Ni1+ atoms to form a mixture of distorted corner and face-sharing PZr5Ni6 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2NiP by Materials Project

Zr2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.73 Å) and one longer (2.88 Å) Zr–Ni bond lengths. There are a spread of Zr–P bond distances ranging from 2.72–2.84 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Zr–Ni bond distances ranging from 2.69–2.83 Å. There are two shorter (2.74 Å) and one longer (2.85 Å) Zr–P bond lengths. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(NiP2)2 by Materials Project

Zr9(NiP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.72 Å. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a T-shaped geometry to one Ni and two equivalent P atoms. The Zr–Ni bond length is 2.70 Å. Both Zr–P bond lengths are 2.85 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.85 Å. All Zr–P bond lengths are 2.75 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(NiP)3 by Materials Project

Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form ZrP6 octahedra that share corners with nine NiP4 tetrahedra, edges with four equivalent ZrP6 octahedra, edges with four NiP4 tetrahedra, and a faceface with one NiP4 tetrahedra. There are a spread of Zr–P bond distances ranging from 2.62–2.73 Å. There are three inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are one shorter (2.26 Å) and three longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with five equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent NiP4 tetrahedra, and a faceface with one ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one ZrP6 octahedra, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zr2+ and two Ni+1.67+ atoms to form distorted edge-sharing PZr5Ni2 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Zr2+ and six Ni+1.67+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Zr2+ and four Ni+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4NiP by Materials Project

Zr4NiP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent P atoms. Both Zr–Ni bond lengths are 2.77 Å. Both Zr–P bond lengths are 2.78 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.68 Å. P is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗