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DOE OSTI2020

Materials Data on SrV2TeO8 by Materials Project

SrV2TeO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.08 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.06 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. In the fifth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.04 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.85 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.99 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.61 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–3.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one V5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one V5+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one V5+, and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one V5+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first 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 1.86–2.37 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 1.95–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. In the ninth 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 1.97–2.22 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.26–2.47 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.02 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.00 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. There are sixteen 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, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.34 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.92–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.20 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.86–2.21 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 1.94–2.17 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.93–2.26 Å. There are twelve 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, corners with three MnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. 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 MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.54 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 a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth 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 CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the seventh 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 CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth 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 CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the tenth 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 FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh 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 FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn(SO4)2 by Materials Project

LiSn(SO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SnO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two SnO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 1.92–2.13 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 1.97–2.70 Å. In the fourth 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 2.01–2.44 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two LiO4 tetrahedra and corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.31–2.77 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two LiO4 tetrahedra and corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.69 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.13 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.11 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Sn3+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW5O17 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrPCO7 by Materials Project

Li3CrCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.89–2.19 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 1.90–2.24 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 93°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.48 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four PO4 tetrahedra and corners with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.54 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Li–O bond distances ranging from 2.07–2.40 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Li–O bond distances ranging from 2.07–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.63 Å. In the twelfth 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 1.94–2.24 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.08–2.35 Å. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.54 Å. In the third Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.55 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 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 a cornercorner with one CrO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. 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 and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. 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 a cornercorner with one LiO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Cr2+, and one C4+ atom to form distorted edge-sharing OLi2CrC tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cr2+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cr2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form distorted edge-sharing OLiCr2P tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form distorted edge-sharing OLi2CrP tetrahedra. In the fifteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form edge-sharing OLi3P tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form edge-sharing OLi2CrP tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cr2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Li–O bond distances ranging from 1.83–2.26 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.29 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 1.94–2.39 Å. In the fifth 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 1.95–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the eighth 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 1.95–2.16 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the tenth 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 1.93–2.30 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the twelfth 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 1.99–2.54 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. There are sixteen 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, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, 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 V4+, 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 Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Al2(H9O7)3 by Materials Project

Na9Al2(H9O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.53–2.59 Å. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three H1+ and six O2- atoms. There are two shorter (2.34 Å) and one longer (2.50 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. In the eighth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.51–2.61 Å. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–2.02 Å. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.40 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twenty-seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrPCO7 by Materials Project

Li3CrCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.88–2.16 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 1.89–2.30 Å. In the third 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 1.99–2.63 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.37 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 68–86°. There are a spread of Li–O bond distances ranging from 2.11–2.40 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–88°. There are a spread of Li–O bond distances ranging from 2.10–2.49 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Li–O bond distances ranging from 2.07–2.47 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 88°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the eleventh 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 1.91–2.19 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.67 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two CrO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. There are a spread of Cr–O bond distances ranging from 2.07–2.66 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Cr–O bond distances ranging from 2.04–2.53 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cr–O bond distances ranging from 2.04–2.53 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.05–2.50 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 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 five CrO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–69°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–65°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with five LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one C4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Cr2+, and one C4+ atom to form distorted corner-sharing OLi2CrC tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr2+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form distorted OLi2CrP tetrahedra that share corners with three OLi2CrP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form distorted OLi2CrP tetrahedra that share corners with four OLi2CrP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with four OLi2CrP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CrP trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted OLi3C tetrahedra that share corners with four OLi2CrP trigonal pyramids and an edgeedge with one OLi3P tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 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 2.00–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the sixth 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 1.99–2.18 Å. In the seventh 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 1.96–2.12 Å. In the eighth 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 1.95–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.87–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. In the eleventh 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 1.94–2.74 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.85 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. There are sixteen 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, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate 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 V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV2PO8 by Materials Project

KV2O4PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.31 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. In the third V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. In the fourth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. In the fifth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. In the seventh V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the eighth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.00 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 VO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 trigonal bipyramids. 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 VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two V5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two V5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Li3La3(MoO4)8 by Materials Project

Li3Ba2La3(MoO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.99–2.53 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 2.00–2.50 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.44–2.68 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.37 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one La3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one La3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one La3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one La3+, and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiFePCO7 by Materials Project

Na2LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.98 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. There are four 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 2.10–2.69 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 2.11–2.73 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 2.06–2.30 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 2.04–2.30 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.52 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.13–2.29 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. 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 FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–55°. 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 three FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, one Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Na1+, one Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Na1+, one Li1+, one Fe2+, and one C4+ atom to form distorted corner-sharing ONa2LiFeC trigonal bipyramids. In the twenty-fourth O2- site, O2- is bonded to three Na1+, one Fe2+, and one C4+ atom to form distorted corner-sharing ONa3FeC trigonal bipyramids. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Li1+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded to two Na1+, one Li1+, and one C4+ atom to form distorted corner-sharing ONa2LiC tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiMnPCO7 by Materials Project

Na2LiMnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.38–2.84 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.80 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.89 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.23 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 2.09–2.18 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.62 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 2.03–2.33 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.32 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. 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 MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. 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 two equivalent MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Na1+, one Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing ONaLiMnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Na1+, two Li1+, and one C4+ atom to form distorted edge-sharing ONaLi2C tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5LiFe2P2(CO7)2 by Materials Project

Na5LiFe2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.90 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the ninth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. There are two 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 2.12–2.78 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 2.10–2.36 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.62 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 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 FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–49°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4Ti(PbO3)5 by Materials Project

Hf4Ti(PbO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.04–2.16 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the fourth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the sixth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the seventh Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Hf–O bond distances ranging from 2.04–2.15 Å. In the eighth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.83 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.80 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.82 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.84 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.82 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.82 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.80 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.80 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.37 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–2.31 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Co–O bond distances ranging from 1.94–2.16 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.90–2.24 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Co–O bond distances ranging from 1.85–2.14 Å. There are twelve 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, corners with two equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–53°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. 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 FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fifth 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 CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the tenth 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 FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.91–2.39 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.89–2.35 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.89–2.30 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 1.88–2.13 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.87–2.20 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 1.86–2.15 Å. There are twelve 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 CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–53°. 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 FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. 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 CoO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth 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 FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the twelfth 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 FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+

36 MATERIALS SCIENCE↗