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All sourcesNASA NTRSDOE OSTI
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 Zn4P3C3N3O13 by Materials Project

Zn4P3O13(CN)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of six hydrogen cyanide molecules and one Zn4P3O13 framework. In the Zn4P3O13 framework, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.03 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.03 Å) Zn–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are thirteen 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 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 bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗