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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiP2O7 by Materials Project

SiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.76–1.80 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 three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There is three shorter (1.52 Å) and one 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 three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP2O7 by Materials Project

SiP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.51 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si5P6O25 by Materials Project

Si5O(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.76 Å) and three longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP2O7 by Materials Project

SiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.75–1.80 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 three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP2O7 by Materials Project

SiP2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.78 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.52 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP2O7 by Materials Project

SiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.76–1.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗