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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2BiPO6 by Materials Project

BiCu2PO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.25 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with three equivalent CuO5 trigonal bipyramids. 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 single-bond geometry to one Cu2+, two equivalent Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi(PO4)2 by Materials Project

CuBi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.45 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 BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Bi2(PO7)2 by Materials Project

Cu3Bi2(PO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.82–2.19 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.56 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.67+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗