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DOE OSTI2020

Materials Data on YbNi5P3 by Materials Project

YbNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Yb–P bond distances ranging from 3.01–3.24 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 distorted edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.39 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 2.27–2.29 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 2.29 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni12P5 by Materials Project

Ni12P5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ 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 2.21–2.45 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a distorted see-saw-like geometry to four equivalent P3- atoms. There are two shorter (2.23 Å) and two longer (2.58 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
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 Gd(NiP)2 by Materials Project

GdNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Gd–P bond lengths are 2.99 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.33 Å.

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 Ni3P by Materials Project

Ni3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a water-like geometry to two equivalent P3- atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the third Ni1+ site, Ni1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.33 Å. P3- is bonded in a 9-coordinate geometry to nine Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NiP2)2 by Materials Project

Ba(NiP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen equivalent P1- atoms. There are eight shorter (3.30 Å) and eight longer (3.70 Å) Ba–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.23 Å. P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(NiP)2 by Materials Project

HoNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ho–P bond lengths are 2.96 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 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(NiP)2 by Materials Project

ErNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Er–P bond lengths are 2.95 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 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(NiP)2 by Materials Project

EuNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Eu–P bond lengths are 3.04 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 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiP)2 by Materials Project

CaNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.00 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 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(NiP)2 by Materials Project

Th(NiP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.07 Å) and four longer (3.09 Å) Th–P bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are four shorter (2.29 Å) and one longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.36 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Ni1+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(NiP)2 by Materials Project

DyNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Dy–P bond lengths are 2.97 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 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(NiP)2 by Materials Project

TbNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Tb–P bond lengths are 2.98 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 Tb3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NiP)2 by Materials Project

YNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Y–P bond lengths are 2.98 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 Y3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NiP)2 by Materials Project

CeNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.03 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 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, 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 Pr(NiP)2 by Materials Project

PrNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.07 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 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.48 Å.

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↗