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DOE OSTI2020

Materials Data on Li2Ti4Ni(PO5)4 by Materials Project

Li2Ti4Ni(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ti–O bond distances ranging from 1.74–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.74–2.21 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.03–2.12 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 a cornercorner with one NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6Ti8Ni(PO5)8 by Materials Project

Li6Ti8Ni(PO5)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.74–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ti–O bond distances ranging from 1.73–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.74–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ti–O bond distances ranging from 1.73–2.24 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.03–2.13 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 four LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. 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 NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. 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 3-coordinate geometry to one Li1+, 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 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4TiNi5(PO4)6 by Materials Project

Li4TiNi5(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 2.09–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. There are five 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, a faceface with one TiO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.24 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. 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 faces with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.20 Å. In the fourth 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 NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.10 Å. In the fifth 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 NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.12 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 and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ni2+, 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 two Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ 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+, two Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 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+, two Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6TiNi3(PO4)6 by Materials Project

Li6TiNi3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.65 Å. In the second 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 2.10–2.54 Å. In the third 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 2.02–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 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 1.88–2.06 Å. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ 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 1.98–2.08 Å. In the second Ni+2.67+ site, Ni+2.67+ 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 2.03–2.14 Å. In the third Ni+2.67+ site, Ni+2.67+ 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 1.99–2.11 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 and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. 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 a cornercorner with one TiO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 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 and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. 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 bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Ni+2.67+, and one P5+ atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ni+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 to two Li1+, one Ni+2.67+, and one P5+ atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti4Ni(PO5)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti4Ni(PO5)4 by Materials Project

Li2Ti4Ni(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four PO4 tetrahedra and faces with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ti–O bond distances ranging from 1.78–2.18 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.37 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–O bond distances ranging from 2.06–2.17 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 a cornercorner with one NiO6 octahedra, corners with two LiO6 octahedra, and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti3Ni(PO4)6 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTi2Ni(PO5)2 by Materials Project

36 MATERIALS SCIENCE↗