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DOE OSTI2020

Materials Data on Zn(PO2)2 by Materials Project

Zn(PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.26 Å) Zn–O bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4P3O13 by Materials Project

(Zn8P6O25)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Zn8P6O25 framework. In the Zn8P6O25 framework, there are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.90–2.08 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fifth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.04 Å. In the sixth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. In the seventh Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the eighth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn, one P, and one O atom. The O–O bond length is 2.09 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(PO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2O5 by Materials Project

ZnP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both P–O bond lengths are 1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2P3O16 by Materials Project

(Zn2P3O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of three oxygen molecules and one Zn2P3O13 framework. In the Zn2P3O13 framework, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a square co-planar geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.65 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4P2O13 by Materials Project

Zn4P2O13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra 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 1.99–2.25 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–O bond distances ranging from 1.90–2.20 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Zn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Zn and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(PO6)2 by Materials Project

Zn3(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to four O atoms. There are two shorter (1.85 Å) and two longer (2.60 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.10 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom.

36 MATERIALS SCIENCE↗