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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaPO4 by Materials Project

LaPO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. La3+ is bonded to eight equivalent O2- atoms to form distorted LaO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent LaO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are four shorter (2.48 Å) and four longer (2.61 Å) La–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LaO8 hexagonal bipyramids and edges with two equivalent LaO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2P4O13 by Materials Project

La2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.34–2.58 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.29–2.56 Å. There are four 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 LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2P4O13 by Materials Project

La2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.33–2.60 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.34–2.57 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPO4 by Materials Project

LaPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.53 Å) La–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗