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DOE OSTI2020

Materials Data on AlP2H12N3O8 by Materials Project

Al(PO4)2(NH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve ammonium molecules and one Al(PO4)2 sheet oriented in the (1, 0, 0) direction. In the Al(PO4)2 sheet, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 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 AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ 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 1-coordinate geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4TmP8(N4O17)2 by Materials Project

K4Tm(PO4)8(N2)3(NO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four ammonia molecules, eight nitroxyl molecules, and one K4Tm(PO4)8 framework. In the K4Tm(PO4)8 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.39 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.30 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.51 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.53 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Tm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Tm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tm3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Fe7P6(O8F)3 by Materials Project

Na7Fe7(PO4)6F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–O bond lengths. All Na–F bond lengths are 2.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.34 Å. The Fe–F bond length is 2.15 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Fe–O bond lengths. 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 FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F 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 sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VZn2P4N3O16 by Materials Project

(VZn2(PO4)4)2(N2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twelve ammonia molecules and one VZn2(PO4)4 framework. In the VZn2(PO4)4 framework, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.93 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Zn–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 a cornercorner with one VO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.54 Å) and one longer (1.57 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 VO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4P4(H2O5)3 by Materials Project

K4H6(PO4)2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. 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 1.50–1.65 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 1.50–1.65 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5BrO12 by Materials Project

Pb5(PO4)3Br crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.18 Å. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.40 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.38 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. Br1- is bonded to six equivalent Pb2+ and six O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaPO4F by Materials Project

Na2CaPO4F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one CaO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CaO4F2 octahedra, an edgeedge with one CaO5F2 pentagonal bipyramid, a faceface with one NaO4F2 octahedra, and a faceface with one CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.93 Å. There are one shorter (2.45 Å) and one longer (2.64 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. There are one shorter (2.39 Å) and one longer (2.45 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are one shorter (2.38 Å) and one longer (2.42 Å) Na–F bond lengths. There are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, corners with two equivalent NaO4F2 octahedra, corners with three equivalent CaO5F2 pentagonal bipyramids, corners with four PO4 tetrahedra, and faces with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. There are one shorter (2.35 Å) and one longer (2.48 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to five O2- and two F1- atoms to form distorted CaO5F2 pentagonal bipyramids that share corners with four CaO4F2 octahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. There are one shorter (2.33 Å) and one longer (2.60 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, a cornercorner with one CaO5F2 pentagonal bipyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.33 Å) and three longer (2.34 Å) Ca–O bond lengths. There are one shorter (2.32 Å) and one longer (2.38 Å) Ca–F bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.35 Å) and one longer (2.37 Å) Ca–O bond lengths. There are one shorter (2.34 Å) and one longer (2.35 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–O bond distances ranging from 2.35–2.42 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) Ca–F bond lengths. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO4F2 octahedra, corners with four equivalent NaO4F2 octahedra, and an edgeedge with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–65°. There is one shorter (1.55 Å) and three longer (1.57 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 three CaO4F2 octahedra and a cornercorner with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4F2 octahedra and corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is three shorter (1.56 Å) and one longer (1.57 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 NaO4F2 octahedra, corners with two CaO4F2 octahedra, and corners with two equivalent CaO5F2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–57°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. In the second O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 12–63°. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form distorted FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. In the second F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the third F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fourth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fifth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3ClO12 by Materials Project

Ca5(PO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3HO13 by Materials Project

Ca5(PO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.89 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3O12F by Materials Project

Ca5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O12F by Materials Project

Pb5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.89 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.90 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. F1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo2PO8 by Materials Project

LiMo2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mo–O bond distances ranging from 1.83–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Mo–O bond distances ranging from 1.83–2.11 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Mo–O bond distances ranging from 1.80–2.18 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mo–O bond distances ranging from 1.80–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Mo5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mo5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP2(W3O11)2 by Materials Project

KP2(W3O11)2 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.40 Å. There are six inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the third W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of W–O bond distances ranging from 1.86–2.10 Å. In the fourth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. In the fifth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.93–2.02 Å. In the sixth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.91–2.02 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 WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There is three shorter (1.54 Å) and one longer (1.57 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 WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one W+5.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Nb9(P2O13)3 by Materials Project

Na4Nb9(P2O13)3 crystallizes in the orthorhombic P2_12_12 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.90 Å. There are five inequivalent Nb+4.89+ sites. In the first Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the third Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the fourth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the fifth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (1.99 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There is two shorter (1.54 Å) and two 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Nb+4.89+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb+4.89+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Nb+4.89+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.89+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb+4.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe2P2O10F by Materials Project

Na3Fe2P2O10F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. The Na–F bond length is 2.53 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. The Na–F bond length is 2.44 Å. In the third Na site, Na is bonded in a distorted square co-planar geometry to four O and one F atom. There are two shorter (2.37 Å) and two longer (2.44 Å) Na–O bond lengths. The Na–F bond length is 2.86 Å. Fe is bonded to five O and one F atom to form distorted FeO5F octahedra that share a cornercorner with one FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.73–2.10 Å. The Fe–F bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5F octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5F octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Na and one Fe atom. F is bonded in a 4-coordinate geometry to three Na and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)4 by Materials Project

LiCu(PO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 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 CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW5O17 by Materials Project

W5PO17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent W+5.80+ sites. In the first W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the second W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the third W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. In the sixth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.84–2.02 Å. In the seventh W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. In the eighth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.86–2.02 Å. In the ninth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the tenth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.92–2.00 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 WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP4O11 by Materials Project

BaP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.76 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 BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are eleven 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 single-bond geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗