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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In2Cu3(PO4)4 by Materials Project

Cu3In2(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.65 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.25 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 CuO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuPO5 by Materials Project

CuInPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and faces with two equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.99–2.54 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of In–O bond distances ranging from 2.11–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent In3+ atoms to form distorted corner-sharing OIn2Cu2 trigonal pyramids.

36 MATERIALS SCIENCE↗