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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U(Ni2P)2 by Materials Project

U(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. U is bonded to twelve equivalent Ni and six equivalent P atoms to form distorted face-sharing UNi12P6 octahedra. There are eight shorter (3.07 Å) and four longer (3.09 Å) U–Ni bond lengths. There are two shorter (2.80 Å) and four longer (2.83 Å) U–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent U and three equivalent P atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(NiP)2 by Materials Project

UNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All U–P bond lengths are 2.88 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 2.28 Å. P3- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Ni12P7 by Materials Project

U2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six equivalent P3- atoms to form distorted UP6 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 UP6 pentagonal pyramids. All U–P bond lengths are 2.87 Å. In the second U3+ site, U3+ is bonded to six equivalent P3- atoms to form distorted UP6 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 UP6 pentagonal pyramids. All U–P bond lengths are 2.86 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent UP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three UP6 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 2.26–2.33 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four UP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one UP6 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 2.16–2.31 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent UP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three UP6 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 2.27–2.37 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four UP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one UP6 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 2.29–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UNiP2 by Materials Project

UNiP2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.75–2.90 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.76–2.88 Å. In the third U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with twelve NiP4 tetrahedra, edges with four equivalent UP8 hexagonal bipyramids, edges with six NiP4 tetrahedra, and faces with four equivalent UP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.87–2.96 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.35 Å. In the third Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, and edges with two equivalent UP8 hexagonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.22–2.26 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent U4+, four Ni2+, and one P3- atom. The P–P bond length is 2.28 Å. In the second P3- site, P3- is bonded in a 2-coordinate geometry to four equivalent U4+, two equivalent Ni2+, and one P3- atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent U4+ and two equivalent Ni2+ atoms. In the fifth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms. There are a spread of P–P bond distances ranging from 2.63–2.73 Å. In the sixth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UNi3P2 by Materials Project

UNi3P2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six P3- atoms to form distorted UP6 pentagonal pyramids that share corners with four equivalent UP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent UP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent UP6 pentagonal pyramids. There are a spread of U–P bond distances ranging from 2.88–2.96 Å. In the second U3+ site, U3+ is bonded to six P3- atoms to form distorted UP6 pentagonal pyramids that share corners with four UP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two UP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, edges with seven NiP4 tetrahedra, and faces with two equivalent UP6 pentagonal pyramids. There are a spread of U–P bond distances ranging from 2.80–2.92 Å. There are six inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent UP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with two equivalent UP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.29 Å. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six UP6 pentagonal pyramids, a cornercorner with one NiP5 square pyramid, corners with six NiP4 tetrahedra, edges with four UP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.37 Å) Ni–P bond lengths. In the third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three UP6 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 2.30–2.36 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with seven NiP4 tetrahedra, edges with three equivalent UP6 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 2.27–2.35 Å. In the fifth Ni1+ site, Ni1+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with six UP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two equivalent UP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with eight NiP4 tetrahedra. There are one shorter (2.33 Å) and four longer (2.54 Å) Ni–P bond lengths. In the sixth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.20 Å) and two longer (2.24 Å) Ni–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four U3+ and five Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent U3+ and five Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Ni1+ atoms.

36 MATERIALS SCIENCE↗