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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaPNO5 by Materials Project

GaPO4NO crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two nitroxyl molecules and one GaPO4 sheet oriented in the (0, 0, 1) direction. In the GaPO4 sheet, Ga2+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.55 Å) and one longer (1.65 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga2+ and one P5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ga2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPNO5 by Materials Project

GaPNO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ga2+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.47 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga2+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2P3(NO4)3 by Materials Project

Ga2P3(NO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.09 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 equivalent GaO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 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 three equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.75 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms. Both N–N bond lengths are 1.23 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The N–O bond length is 1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom.

36 MATERIALS SCIENCE↗