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DOE OSTI2020

Materials Data on Li5Cu(PO4)2 by Materials Project

Li5Cu(PO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.18 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 CuO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with ten LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, 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 two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu5(PO4)2 by Materials Project

LiCu5(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.22 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.06–2.19 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.20 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 LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu3(PO4)2 by Materials Project

Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.15 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.22 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 six LiO4 tetrahedra and corners with six CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra and corners with six CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with ten OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.77 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)4 by Materials Project

LiCu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuPO4 by Materials Project

Li2CuPO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent PO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.01 Å) Li–O bond length. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent PO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.15 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with eight equivalent OLi2CuP trigonal pyramids and an edgeedge with one OLi3P tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP trigonal pyramids that share corners with four equivalent OLi3P tetrahedra, corners with two equivalent OLi2CuP trigonal pyramids, and an edgeedge with one OLi2CuP trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2PO4 by Materials Project

LiCu2PO4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. All Li–O bond lengths are 2.02 Å. Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 2.10 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)3 by Materials Project

LiCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.46 Å. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.90 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, 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 1.96–2.04 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.28 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 a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. There are three 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 three LiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.69 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2PO4 by Materials Project

LiCu2PO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.18 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.38 Å. Cu2+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.96 Å) Cu–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Cu–O bond distances ranging from 2.05–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.02 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.06 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 four LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 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 four LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.97–2.73 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.49 Å. 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 five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. In the second 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 1.89–2.52 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 CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–1.98 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 LiO4 tetrahedra and corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. 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 distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗