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DOE OSTI2020

Materials Data on NaCuPO4 by Materials Project

NaCuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. 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 in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cu(PO3)4 by Materials Project

Na2Cu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and a faceface with one CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent NaO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.62 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, corners with two PO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 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, corners with two PO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Cu9(PO4)8 by Materials Project

Na6Cu9(PO4)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.44 Å. In the second Cu2+ site, 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 1.94–2.05 Å. In the third 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 1.93–2.54 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Cu–O bond lengths. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.00 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 PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and a cornercorner with one CuO5 trigonal bipyramid. 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 a cornercorner with one CuO5 square pyramid 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 third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid and an edgeedge with one CuO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded to two Na1+, one Cu2+, and one P5+ atom to form distorted corner-sharing ONa2CuP tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuPO4 by Materials Project

NaCuPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids and an edgeedge with one CuO5 trigonal bipyramid. 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 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one P5+ atom to form distorted corner-sharing ONa2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuP2O7 by Materials Project

Na2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with three equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuP2O7 by Materials Project

NaCuP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.85 Å) and three longer (1.87 Å) Cu–O bond length. There are two 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 1.49–1.63 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 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. 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 2-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuP2O7 by Materials Project

Na2CuP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.23–2.29 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.23–2.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.23–2.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 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 a cornercorner with one PO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu(PO3)4 by Materials Project

NaCu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.65 Å. Cu3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. 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 1.48–1.62 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 1.47–1.62 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 1.47–1.62 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 1.48–1.60 Å. There are twelve 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 bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Cu3(PO4)4 by Materials Project

Na5Cu3(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.45 Å) and two longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Cu+2.33+ and five O2- atoms. The Na–Cu bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.20–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and four O2- atoms. The Na–P bond length is 2.23 Å. There are a spread of Na–O bond distances ranging from 1.98–2.99 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.70 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.54–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.40 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.39 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Cu+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Cu+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.33+, one P5+, and one O2- atom. The O–O bond length is 1.79 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one P5+, and two O2- atoms. The O–O bond length is 1.70 Å.

36 MATERIALS SCIENCE↗