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DOE OSTI2020

Materials Data on TiNi3Sb2(PO4)6 by Materials Project

TiNi3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.99 Å) Ti–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.16 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.31 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SbO6 octahedra. There are three shorter (2.01 Å) and three longer (2.17 Å) Ni–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.55 Å) Sb–O bond lengths. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sb–O bond lengths. 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 TiO6 octahedra, a cornercorner with one SbO6 octahedra, and corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SbO6 octahedra, and corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Sb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Sb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Sb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe3Sn2(PO4)6 by Materials Project

TiFe3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.02 Å) Ti–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.16 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.56 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.37 Å) Sn–O bond lengths. 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 TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7TiNb2Si4P2O29F by Materials Project

Na7TiNb2Si4P2O25F(O2)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four water molecules and one Na7TiNb2Si4P2O25F framework. In the Na7TiNb2Si4P2O25F framework, there are seven inequivalent Na sites. In the first Na site, Na is bonded to five O and one F atom to form NaO5F octahedra that share corners with two NaO8 hexagonal bipyramids, a cornercorner with one NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Na–O bond distances ranging from 2.29–2.56 Å. The Na–F bond length is 2.37 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the third Na site, Na is bonded to five O and one F atom to form NaO5F octahedra that share corners with two NaO8 hexagonal bipyramids, a cornercorner with one NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. The Na–F bond length is 2.28 Å. In the fourth Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one PO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. In the sixth Na site, Na is bonded to seven O and one F atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent NaO7F hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Na–O bond distances ranging from 2.39–2.78 Å. The Na–F bond length is 2.34 Å. In the seventh Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. There are three shorter (2.29 Å) and one longer (2.43 Å) Na–O bond lengths. Ti is bonded to five O and one F atom to form TiO5F octahedra that share corners with two NaO8 hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO5F octahedra. There are a spread of Ti–O bond distances ranging from 1.72–2.07 Å. The Ti–F bond length is 2.20 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.45 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three NaO5F octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Nb–O bond distances ranging from 1.79–2.45 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 a cornercorner with one NaO7F hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and a cornercorner with one NaO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Nb, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Ti atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Na, one Nb, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the twentieth O site, O is bonded in a water-like geometry to one Na and one P atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Nb and one P atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Nb, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. F is bonded in a rectangular see-saw-like geometry to three Na and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ti2P2O10F by Materials Project

Na3Ti2P2O10F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.60 Å. The Na–F bond length is 2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.53 Å. The Na–F bond length is 2.32 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.71–2.08 Å. The Ti–F bond length is 2.17 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 TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. F1- is bonded in a distorted square pyramidal geometry to three Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiFe3Cu2(PO4)6 by Materials Project

Li4TiFe3Cu2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.68 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.12–2.47 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.12–2.42 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 a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–45°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe+2.67+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.67+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.67+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.67+, one Cu1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ti4+, one Cu1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Fe+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.67+, one Cu1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe+2.67+, one Cu1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe+2.67+, one Cu1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ti4+, one Cu1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe+2.67+, one Cu1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ti4+, one Cu1+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sb2(PO4)6 by Materials Project

Ti3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.86 Å) and three longer (2.19 Å) Ti–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. All Sb–O bond lengths are 2.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Cu2Te(PO4)6 by Materials Project

Ti3Cu2Te(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.02 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.39 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Cu–O bond lengths. 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 TeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.18 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu1+, one P5+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Bi2(PO4)6 by Materials Project

Ti3Bi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.85 Å) and three longer (2.23 Å) Ti–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.78 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.62 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–46°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiTlPO5 by Materials Project

TlTiOPO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.83–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.04 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ti3Ni(PO4)6 by Materials Project

K4Ti3Ni(PO4)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.09 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.27 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.07 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 a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–43°. There is one shorter (1.50 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 a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Cu2Sn(PO4)6 by Materials Project

Ti3Cu2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Ti–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.37 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.07 Å) Sn–O bond lengths. 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 SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. 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 a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Cu2Sb(PO4)6 by Materials Project

Ti3Cu2Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.38 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.39 Å) Cu–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Sb–O bond lengths. 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 SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. 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 a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+1.50+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ti3Mn(PO4)6 by Materials Project

K4Ti3Mn(PO4)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.32 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.36 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.18 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 a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There is three shorter (1.55 Å) and one 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 a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTiP2O7 by Materials Project

RbTiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.48 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–47°. 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 corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTiPO5 by Materials Project

RbTiOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.48 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.81–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiPO5 by Materials Project

KTiOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.09 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.81–2.05 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NiSb2(PO4)6 by Materials Project

Ti3NiSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.08 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.10 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.13 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.53 Å) Sb–O bond lengths. In the second Sb2+ site, Sb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.45 Å) Sb–O bond lengths. 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 NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Sb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTiCu4P4O17 by Materials Project

BaTiCu4P4O17 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.93 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent CuO5 square pyramids and corners with four equivalent PO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.98 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗