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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnP2 by Materials Project

ZnP2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.42 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2 by Materials Project

ZnP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.37–2.44 Å. In the second Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.35–2.41 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. The P–P bond length is 2.23 Å. In the third P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. The P–P bond length is 2.23 Å. In the fourth P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2 by Materials Project

ZnP2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.42 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2 by Materials Project

ZnP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Zn2+ and three P1- atoms to form distorted ZnZnP3 tetrahedra that share corners with two equivalent ZnP4 tetrahedra and corners with ten PZnP3 tetrahedra. The Zn–Zn bond length is 2.36 Å. There are a spread of Zn–P bond distances ranging from 2.39–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. There are three shorter (2.37 Å) and one longer (2.42 Å) Zn–P bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to one Zn2+ and three P1- atoms to form distorted PZnP3 tetrahedra that share corners with six ZnZnP3 tetrahedra and corners with six PZn2P2 tetrahedra. There are a spread of P–P bond distances ranging from 2.28–2.39 Å. In the second P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the fourth P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2(HO3)2 by Materials Project

ZnP2(HO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. The P–H bond length is 1.41 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2(H4O5)2 by Materials Project

ZnP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ 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 trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3P6H6O19 by Materials Project

(ZnP2(HO3)2)6O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six water molecules and one ZnP2(HO3)2 framework. In the ZnP2(HO3)2 framework, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are six 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 single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2H4O9 by Materials Project

(ZnP2(HO2)4)2O2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight water molecules and one ZnP2(HO2)4 framework. In the ZnP2(HO2)4 framework, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Zn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one P and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗