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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CuPCO7 by Materials Project

Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one LiO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Cu–O bond distances ranging from 1.95–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuPCO7 by Materials Project

Li3CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO5 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted corner-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPCO7 by Materials Project

LiCuCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.31 Å) C–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuPCO7 by Materials Project

Li3CuCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.75 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi3P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗