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DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.91–2.57 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two BiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–73°. There are a spread of Li–O bond distances ranging from 1.95–2.55 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.27–2.51 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.53 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–47°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3V2Ni(PO4)6 by Materials Project

Ti3V2Ni(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 (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 and a faceface with one VO6 octahedra. There is three shorter (1.90 Å) and three longer (2.05 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 (1.88 Å) and three longer (2.09 Å) Ti–O bond length. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.22 Å) V–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.99 Å) and three longer (2.12 Å) Ni–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 VO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.52–1.56 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 V2+, 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 V2+, 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 V2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one V2+, 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 V5Co(PO4)6 by Materials Project

V5Co(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.09 Å) and three longer (2.15 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.02 Å) V–O bond length. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.21 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.98 Å) and three longer (2.11 Å) V–O bond lengths. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.03 Å) V–O bond length. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.98 Å) and three longer (2.20 Å) Co–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 CoO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–55°. 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 V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiV(PO4)2 by Materials Project

TiV(PO4)2 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 (1.90 Å) and three longer (2.04 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 and a faceface with one VO6 octahedra. There are three shorter (1.92 Å) and three longer (2.08 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 is three shorter (1.90 Å) and three longer (2.09 Å) Ti–O bond length. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one VO6 octahedra. There are three shorter (2.20 Å) and three longer (2.22 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (2.01 Å) and three longer (2.11 Å) V–O bond lengths. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.24 Å) V–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 two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. 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 V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one V2+, 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 two V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one V2+, 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 Ca8Cr(PO4)7 by Materials Project

Ca8Cr(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.70 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe3Sb(PO4)6 by Materials Project

Li7Fe3Sb(PO4)6 is Esseneite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the third Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.67 Å) Li–O bond lengths. 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 and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.15 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 three equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.24 Å) Fe–O bond lengths. Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.42 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 corners with three FeO6 octahedra, a cornercorner with one SbO6 pentagonal pyramid, and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. 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 three FeO6 octahedra, a cornercorner with one SbO6 pentagonal pyramid, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one P5+ atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Fe+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMn3Co2(PO4)6 by Materials Project

TiMn3Co2(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 (1.90 Å) and three longer (2.03 Å) Ti–O bond length. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.05 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.97 Å) and three longer (2.12 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.97 Å) and three longer (2.07 Å) Mn–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.18 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Co–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 CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, 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 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3MnCr2(PO4)6 by Materials Project

Ti3Cr2Mn(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 and a faceface with one CrO6 octahedra. There are three shorter (1.90 Å) and three longer (2.10 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 is three shorter (1.88 Å) and three longer (2.01 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 (1.89 Å) and three longer (2.09 Å) Ti–O bond length. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.19 Å) and three longer (2.21 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.31 Å) Cr–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.22 Å) Mn–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 CrO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. 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 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, 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 Cr2+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, 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 Cr2Fe3Sn(PO4)6 by Materials Project

Cr2Fe3Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one SnO6 octahedra. There are three shorter (2.13 Å) and three longer (2.22 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Cr–O bond lengths are 2.17 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 distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.94 Å) and three longer (2.11 Å) Fe–O bond lengths. In the second 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. There are three shorter (1.94 Å) and three longer (2.09 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 (1.94 Å) and three longer (2.10 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (2.01 Å) and three longer (2.11 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 CrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.67+, 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 3-coordinate geometry to one Cr3+, one Fe+2.67+, 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 3-coordinate geometry to one Cr3+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.67+, 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 Mn3CoNi2(PO4)6 by Materials Project

Mn3CoNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.98 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.01 Å) Mn–O bond length. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.93 Å) and three longer (2.05 Å) Co–O bond length. There are two 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 MnO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.11 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. All Ni–O bond lengths are 2.14 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 CoO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. 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 Mn+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe7(PO4)6 by Materials Project

NaFe7(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.99 Å. There are four inequivalent Fe+2.43+ sites. In the first Fe+2.43+ site, Fe+2.43+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. In the second Fe+2.43+ site, Fe+2.43+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 2.03–2.16 Å. In the third Fe+2.43+ site, Fe+2.43+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.17 Å. In the fourth Fe+2.43+ site, Fe+2.43+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–54°. 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 corners with four FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe+2.43+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.43+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.43+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.43+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Fe+2.43+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.43+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.43+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.43+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.43+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.43+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.43+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cr3(PO4)4 by Materials Project

Li5Cr3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 2.00–2.09 Å. In the second 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 2.02–2.10 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 1.93–2.22 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 1.96–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the third Cr+2.33+ site, Cr+2.33+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one CrO5 trigonal bipyramid, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cr+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3MnNi2(PO4)6 by Materials Project

Ti3MnNi2(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 and a faceface with one NiO6 octahedra. There is three shorter (1.90 Å) and three longer (2.07 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 (1.87 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 is three shorter (1.88 Å) and three longer (2.10 Å) Ti–O bond length. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (2.05 Å) and three longer (2.22 Å) Mn–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.12 Å) and three longer (2.15 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 (2.16 Å) and three longer (2.20 Å) Ni–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 MnO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.52–1.56 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, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. 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 Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, 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 Mn2+, one Ni2+, and one P5+ 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cr2Cu(PO4)6 by Materials Project

V3Cr2Cu(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.09 Å) V–O bond lengths. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.04 Å) V–O bond length. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one CuO6 pentagonal pyramid. There are three shorter (2.06 Å) and three longer (2.12 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.19 Å) Cr–O bond lengths. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.98 Å) and three longer (2.21 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 CrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–54°. 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 CrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–49°. 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 V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cr+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cr+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+2.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cr+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Fe2Sb(PO4)6 by Materials Project

Mn3Fe2Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.14 Å) Mn–O bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.30 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. There are three shorter (2.18 Å) and three longer (2.20 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.02 Å) Sb–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one SbO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one SbO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V2Cr(PO4)3 by Materials Project

Li2V2Cr(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.61 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 2.14–2.64 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 2.13–2.67 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.09 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 2.11–2.26 Å. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two VO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.09–2.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V2+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V2+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one V2+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo(PO4)2 by Materials Project

VCo(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.04 Å) V–O bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.15 Å) and three longer (2.25 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.95 Å) and three longer (2.10 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.25 Å) Co–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 two CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cu2Ni(PO4)4 by Materials Project

Ca3Cu2Ni(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NiO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.44 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.21 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Cu2+, and one P5+ atom to form distorted corner-sharing OCa2CuP tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+, one Ni2+, and one P5+ atom to form distorted corner-sharing OCa2NiP tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ni2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗