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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni2GeP by Materials Project

Ni2GeP crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to four equivalent Ge and two equivalent P atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.51 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ge and four equivalent P atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.65 Å. Ge is bonded in a 8-coordinate geometry to six Ni atoms. P is bonded in a 7-coordinate geometry to six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni5Ge2P3 by Materials Project

Ni5Ge2P3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight germanium molecules and two Ni5GeP3 sheets oriented in the (0, 0, 1) direction. In each Ni5GeP3 sheet, there are five inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to six P3- atoms to form a mixture of face, edge, and corner-sharing NiP6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ni–P bond distances ranging from 2.28–2.42 Å. In the third Ni1+ site, Ni1+ is bonded in a bent 150 degrees geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.36 Å) Ni–P bond lengths. In the fourth Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to one Ge2+ and four P3- atoms. The Ni–Ge bond length is 2.36 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.40 Å. In the fifth Ni1+ site, Ni1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. Ge2+ is bonded in a 3-coordinate geometry to one Ni1+ atom. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the third P3- site, P3- is bonded in a 5-coordinate geometry to five Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6Ge2P by Materials Project

Ni6Ge2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ge and two equivalent P atoms. Both Ni–Ge bond lengths are 2.35 Å. Both Ni–P bond lengths are 2.23 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Ge and one P atom. All Ni–Ge bond lengths are 2.49 Å. The Ni–P bond length is 2.40 Å. Ge is bonded in a 9-coordinate geometry to nine Ni atoms. P is bonded in a 9-coordinate geometry to nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2GeP by Materials Project

Ni2GeP is Modderite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni, four equivalent Ge, and two equivalent P atoms. Both Ni–Ni bond lengths are 2.50 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.48 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni, two equivalent Ge, and four equivalent P atoms. Both Ni–Ni bond lengths are 2.49 Å. There are one shorter (2.46 Å) and one longer (2.54 Å) Ni–Ge bond lengths. There are a spread of Ni–P bond distances ranging from 2.26–2.38 Å. Ge is bonded in a 6-coordinate geometry to six Ni atoms. P is bonded in a 6-coordinate geometry to six Ni atoms.

36 MATERIALS SCIENCE↗