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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3P2(HO2)4 by Materials Project

Zn3P2(HO4)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Zn3P2(HO4)2 framework. In the Zn3P2(HO4)2 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent H and two equivalent O2- atoms. Both Zn–H bond lengths are 1.93 Å. Both Zn–O bond lengths are 1.90 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. 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 trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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(H2O3)4 by Materials Project

Zn3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 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 1.92–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ 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(H2O3)4 by Materials Project

Zn3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first 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 1.93–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3P2 by Materials Project

Zn3P2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Zn2+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.37–2.68 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted octahedral geometry to six equivalent Zn2+ atoms. In the second P3- site, 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↗