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DOE OSTI2020

Materials Data on Na3Al2P2O8F3 by Materials Project

Na3Al2P2O8F3 crystallizes in the monoclinic P2_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 four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are two shorter (2.45 Å) and one longer (2.51 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. There are a spread of Na–F bond distances ranging from 2.43–2.47 Å. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 pentagonal pyramids that share corners with six AlO4F2 octahedra and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Na–O bond distances ranging from 2.46–2.55 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Na–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There is one shorter (1.85 Å) and one longer (1.89 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There is one shorter (1.84 Å) and one longer (1.89 Å) Al–F bond length. 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 AlO4F2 octahedra and an edgeedge with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–44°. There is one shorter (1.54 Å) and three longer (1.55 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 AlO4F2 octahedra and an edgeedge with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al6CuP4(H4O7)4 by Materials Project

CuAl6P4(H4O7)4 crystallizes in the triclinic P-1 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 AlO6 octahedra and edges with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–O bond distances ranging from 1.92–2.49 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two AlO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Al–O bond distances ranging from 1.90–2.06 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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Al3+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2AlPCO7 by Materials Project

K2AlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.50–3.14 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent K1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Al3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Al3P8O29 by Materials Project

Li9Al3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, 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 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are one shorter (1.87 Å) and three longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.37 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. 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 AlO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.52 Å) and three 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 trigonal planar geometry to one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, 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 linear geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnAl4SiP3(HO4)5 by Materials Project

CaMnAl4SiP3(HO4)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.91 Å. Mn2+ is bonded to seven O2- atoms to form distorted MnO7 pentagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four AlO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.42 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one MnO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Al–O bond distances ranging from 1.84–2.15 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one MnO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.64–1.66 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 equivalent AlO6 octahedra and an edgeedge with one MnO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Si4+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, two equivalent Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Cr(P2O7)4 by Materials Project

Na4CrAl3(P2O7)4 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.03 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are eight 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 CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlPCO7 by Materials Project

Li2AlCPO7 crystallizes in the monoclinic P2_1/m 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 1.97–2.28 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Al3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaAlPHO5F2 by Materials Project

NaCaAlPHO5F2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one O2- and four equivalent F1- atoms. The Na–O bond length is 2.39 Å. There are two shorter (2.35 Å) and two longer (2.51 Å) Na–F bond lengths. Ca2+ is bonded to four O2- and two equivalent F1- atoms to form CaO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.35 Å) and two longer (2.40 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.31 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaO4F2 octahedra, corners with two equivalent AlO4F2 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.87 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. All P–O bond lengths are 1.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Al3+, and one H1+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Al4FeP4(H4O7)4 by Materials Project

Mn3FeAl4P4(H4O7)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 2.08–2.52 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.55 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 2.09–2.52 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Al–O bond distances ranging from 1.82–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with two MnO6 octahedra, a cornercorner with one AlO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Al–O bond distances ranging from 1.81–2.43 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 AlO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one AlO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–62°. 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 AlO6 octahedra, corners with four MnO6 octahedra, and a cornercorner with one AlO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.43 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Fe2+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AlP2H2O9 by Materials Project

Na3Al(OH)(HPO4)(PO4) crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.48 Å. In the third 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 2.22–2.66 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Al–O bond distances ranging from 1.89–1.96 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 AlO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.53 Å) and two longer (1.58 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 two equivalent NaO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4AlCr3(P2O7)4 by Materials Project

Na4Cr3Al(P2O7)4 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 in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.06 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 2.33–2.65 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 2.33–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.03 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4AlP2HO9 by Materials Project

Na4Al(PO4)2(OH) crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.40 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 2.31–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. In the fourth 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 2.49–2.75 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.60 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There is four shorter (1.91 Å) and two longer (1.96 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Al–O bond distances ranging from 1.91–1.95 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 corners with two equivalent NaO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. 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 corners with two equivalent NaO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to five Na1+ and one P5+ atom to form distorted corner-sharing ONa5P octahedra. The corner-sharing octahedral tilt angles are 5°. In the ninth O2- site, O2- is bonded to four Na1+ and one P5+ atom to form distorted ONa4P square pyramids that share corners with two equivalent ONa5P octahedra, an edgeedge with one ONa5P octahedra, and edges with two equivalent ONa4P square pyramids. The corner-sharing octahedral tilt angles are 15°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to five Na1+ and one P5+ atom to form distorted ONa5P octahedra that share corners with two equivalent ONa4P square pyramids, edges with two equivalent ONa5P octahedra, and an edgeedge with one ONa4P square pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fourteenth 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 Na2LiAlP2H2O9 by Materials Project

LiNa2HAl(PO4)2(OH) crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.83 Å. In the third Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent AlO6 octahedra and edges with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the fourth 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 2.36–2.50 Å. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.91–1.95 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 AlO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–45°. There is one shorter (1.53 Å) and three 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 two AlO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.24 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Li1+, and one P5+ atom to form distorted corner-sharing ONa2LiP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded to two Na1+, one Li1+, and one P5+ atom to form distorted corner-sharing ONa2LiP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Al3P3H2O14F by Materials Project

Li3Al3P3H2O14F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. The Li–F bond length is 1.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.04–2.59 Å. The Li–F bond length is 1.95 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.23 Å. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.97–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.24 Å. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Al–O bond distances ranging from 1.86–1.93 Å. The Al–F bond length is 1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. In the third Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. The Al–F bond length is 1.92 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. The Al–F bond length is 1.90 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the sixth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. The Al–F bond length is 1.90 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 34–51°. 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 four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.99 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Al3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sr2Al2PO4F9 by Materials Project

Na2Sr2Al2PO4F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.39 Å) and one longer (2.50 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.24–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Na–O bond length is 2.87 Å. There are a spread of Na–F bond distances ranging from 2.38–2.93 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.49–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.63 Å) and one longer (2.72 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.55–2.63 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and five F1- atoms to form AlOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Al–O bond length is 1.87 Å. There are a spread of Al–F bond distances ranging from 1.82–1.85 Å. In the second Al3+ site, Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with two equivalent PO4 tetrahedra. Both Al–O bond lengths are 1.89 Å. There is two shorter (1.83 Å) and two longer (1.85 Å) Al–F bond length. In the third Al3+ site, Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with two equivalent PO4 tetrahedra. Both Al–O bond lengths are 1.90 Å. There is two shorter (1.83 Å) and two longer (1.86 Å) Al–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one P5+ atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMgAl5P4(H5O12)2 by Materials Project

NaMgAl5P4(H5O12)2 crystallizes in the monoclinic C2/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 2.31–2.76 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three AlO6 octahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–1.98 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 four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. 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 corners with two equivalent MgO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two Al3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗