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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoP3NO9 by Materials Project

(Co(PO3)3)2N2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four ammonia molecules and one Co(PO3)3 framework. In the Co(PO3)3 framework, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.51 Å) and two longer (1.61 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 two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPNO10 by Materials Project

(CoO3)2N2(PO3)2(O2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, four oxygen molecules, two phosphonic acid molecules, and two CoO3 clusters. In each CoO3 cluster, Co is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.58 Å) and two longer (1.59 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP6(N2O11)2 by Materials Project

CoP6(N2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoP6(N2O11)2 clusters. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.76 Å) and two longer (1.97 Å) Co–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 a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.46–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.69 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.74 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.31 Å. In the second N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ 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 bent 120 degrees geometry to one P5+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2P2NO8 by Materials Project

(CoPO4)4N2 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one CoPO4 framework. In the CoPO4 framework, there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 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 CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPNO10 by Materials Project

CoPO9NO crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two nitroxyl molecules and two CoPO9 ribbons oriented in the (1, 0, 0) direction. In each CoPO9 ribbon, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.62–2.03 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.47–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Co and one O atom. The O–O bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗