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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3P2 by Materials Project

Zn3P2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.80 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.80 Å. In the third Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.62 Å) Zn–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3P2 by Materials Project

Zn3P2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.48 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3P2(HO2)4 by Materials Project

(Zn3P2HO8)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one Zn3P2HO8 framework. In the Zn3P2HO8 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to one H and two equivalent O2- atoms. The Zn–H bond length is 1.55 Å. Both Zn–O bond lengths are 1.86 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗