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DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 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 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.80 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. In the fourth 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 2.06–2.73 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 2.01–2.63 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 1.99–2.66 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.77 Å. In the tenth 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 2.08–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 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 1.98–2.71 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. In the second V4+ site, V4+ 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 2.01–2.13 Å. In the third V4+ site, V4+ 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 1.95–2.10 Å. In the fourth V4+ site, V4+ 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 1.98–2.07 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.31 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.16 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There is two shorter (1.54 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. 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 corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.00–2.25 Å. In the second 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 1.91–2.22 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 and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.23 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 1.91–2.24 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 2.00–2.31 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 1.87–2.25 Å. In the seventh 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 1.97–2.35 Å. In the eighth 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 1.91–2.75 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ 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 1.88–1.99 Å. In the second V+4.67+ site, V+4.67+ 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 1.82–2.00 Å. In the third V+4.67+ site, V+4.67+ 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 1.83–2.02 Å. In the fourth V+4.67+ site, V+4.67+ 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 1.83–1.96 Å. In the fifth V+4.67+ site, V+4.67+ 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 1.83–2.03 Å. In the sixth V+4.67+ site, V+4.67+ 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 1.88–2.00 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.47–1.64 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.50–1.60 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 octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 31–35°. 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 36–37°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 39–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth 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 34–38°. There are a spread of P–O bond distances ranging from 1.48–1.59 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 36–41°. There are a spread of P–O bond distances ranging from 1.47–1.63 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 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh 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 1.49–1.63 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 27–36°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 38–48°. There are a spread of P–O bond distances ranging from 1.48–1.64 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar 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 V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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 bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, 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 distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, 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 trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate 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 V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 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 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.95 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (2.04 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.04 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.13 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There is three shorter (1.54 Å) and one longer (1.61 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 VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc8Ga15Cu29 by Materials Project

MgSc8Cu29Ga15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to three Sc, ten Cu, and one Ga atom. There are two shorter (3.00 Å) and one longer (3.04 Å) Mg–Sc bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.48–3.26 Å. The Mg–Ga bond length is 2.91 Å. There are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.93–3.30 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Mg, eight Cu, and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.21 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.15 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.92–3.24 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.95 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.95–3.25 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the fifth Sc site, Sc is bonded in a 8-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.82–3.32 Å. Both Sc–Ga bond lengths are 2.87 Å. In the sixth Sc site, Sc is bonded in a 8-coordinate geometry to one Mg, fourteen Cu, and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.78–3.24 Å. Both Sc–Ga bond lengths are 2.86 Å. There are nineteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.98 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.90 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–3.02 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.00 Å. There are a spread of Cu–Ga bond distances ranging from 2.58–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.17 Å. There are a spread of Cu–Ga bond distances ranging from 2.51–2.71 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to one Mg, three Sc, four Cu, and five Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.55–2.73 Å. In the seventh Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, four Cu, and four Ga atoms. There are one shorter (2.55 Å) and one longer (3.04 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.51–2.67 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, five Cu, and four Ga atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.57–2.78 Å. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.40–2.78 Å. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.53 Å. In the eleventh Cu site, Cu is bonded in a 8-coordinate geometry to seven Cu and two Ga atoms. The Cu–Cu bond length is 2.96 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cu–Ga bond lengths. In the twelfth Cu site, Cu is bonded in a 1-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are one shorter (2.92 Å) and one longer (3.04 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.33 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, six Cu, and one Ga atom. The Cu–Cu bond length is 2.85 Å. The Cu–Ga bond length is 2.33 Å. In the fourteenth Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.95 Å. In the fifteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.49 Å. In the sixteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and ten Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the eighteenth Cu site, Cu is bonded in a 6-coordinate geometry to four Sc, seven Cu, and two Ga atoms. The Cu–Cu bond length is 2.73 Å. There are one shorter (2.45 Å) and one longer (2.48 Å) Cu–Ga bond lengths. In the nineteenth Cu site, Cu is bonded in a 8-coordinate geometry to one Mg, three Sc, seven Cu, and one Ga atom. The Cu–Ga bond length is 2.52 Å. There are thirteen inequivalent Ga sites. In the first Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.78 Å. In the second Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.80 Å. In the third Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.70 Å. In the fourth Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.76 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.63 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. The Ga–Ga bond length is 2.77 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. In the ninth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.38 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. Both Ga–Ga bond lengths are 2.38 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the thirteenth Ga site, Ga is bonded in a distorted body-centered cubic geometry to one Mg and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 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 six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.31 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 2.04–2.52 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.27 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 2.07–2.49 Å. In the fifth 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 2.06–2.61 Å. In the sixth 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 2.06–2.68 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.38 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.57 Å. In the ninth 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 2.24–2.33 Å. In the tenth 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 2.08–2.59 Å. In the eleventh 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 2.04–2.60 Å. In the twelfth 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 2.01–2.59 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the second V+3.33+ site, V+3.33+ 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 1.99–2.10 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the sixth V+3.33+ site, V+3.33+ 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 1.98–2.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.17 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 MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 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, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. 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, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is two shorter (1.54 Å) and two 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 LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one V+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first 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 1.98–2.21 Å. In the second 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 1.89–2.20 Å. In the third 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 1.94–2.27 Å. In the fourth 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 1.88–2.32 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 1.89–2.19 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 1.98–2.18 Å. In the seventh 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 1.94–2.29 Å. In the eighth 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 1.97–2.16 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ 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 1.83–1.98 Å. In the second V+4.67+ site, V+4.67+ 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 1.84–1.97 Å. In the third V+4.67+ site, V+4.67+ 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 fourth V+4.67+ site, V+4.67+ 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 1.84–2.00 Å. In the fifth V+4.67+ site, V+4.67+ 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 1.82–1.99 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.01 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.47–1.64 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.47–1.63 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 30–34°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 34–37°. There are a spread of P–O bond distances ranging from 1.50–1.60 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 two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. 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, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.48–1.64 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 40–42°. 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 38–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.49–1.60 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 37–38°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of P–O bond distances ranging from 1.48–1.60 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 29–36°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 40–45°. There are a spread of P–O bond distances ranging from 1.48–1.63 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 40–47°. 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 trigonal planar 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 V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, 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+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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 bent 120 degrees geometry to one 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 V+4.67+ 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+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 1.89–2.41 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 1.89–2.40 Å. In the third 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 2.01–2.13 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 1.90–2.30 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 1.88–2.33 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 1.94–2.25 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 1.95–2.22 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 1.86–2.64 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ 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 1.83–1.94 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the third V+4.67+ site, V+4.67+ 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 1.82–1.97 Å. In the fourth V+4.67+ site, V+4.67+ 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 1.85–2.01 Å. In the fifth V+4.67+ site, V+4.67+ 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 1.83–1.93 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.92 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 38–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.48–1.63 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 octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of P–O bond distances ranging from 1.48–1.60 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the sixth 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 41–42°. There are a spread of P–O bond distances ranging from 1.50–1.60 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 35–40°. There are a spread of P–O bond distances ranging from 1.48–1.63 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 37–45°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the ninth 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 40–44°. There are a spread of P–O bond distances ranging from 1.48–1.60 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 two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 31–38°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. 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 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 38–41°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-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 V+4.67+, 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 trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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 bent 150 degrees geometry to one 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 V+4.67+ 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+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.58 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the fourth 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 1.94–2.00 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 2.00–2.57 Å. In the sixth 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 1.96–2.79 Å. In the seventh 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 1.96–2.79 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 2.02–2.57 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 1.94–2.01 Å. In the tenth 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 1.94–2.00 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 1.99–2.53 Å. In the twelfth 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 1.96–2.75 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.17 Å. In the second V4+ site, V4+ 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 1.93–2.13 Å. In the third V4+ site, V4+ 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 1.94–2.21 Å. In the fourth V4+ site, V4+ 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 1.93–2.22 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.35 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There is one shorter (1.54 Å) and three longer (1.55 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–45°. 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 corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted edge-sharing OLi2VP tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP tetrahedra. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the forty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.76 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.67 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 1.93–2.56 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.99 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the eighth 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 1.99–2.77 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.09 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 1.93–2.64 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 1.93–2.69 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.10 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.19 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.54–1.61 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.53–1.60 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ 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+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 1.96–2.35 Å. In the second 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 1.97–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.25 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 1.94–2.52 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 1.94–2.60 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 1.96–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 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 1.97–2.79 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ 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 1.81–1.96 Å. In the second V+4.67+ site, V+4.67+ 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 1.83–1.93 Å. In the third V+4.67+ site, V+4.67+ 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 1.84–1.92 Å. In the fourth V+4.67+ site, V+4.67+ 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 fifth V+4.67+ site, V+4.67+ 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 1.85–1.91 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.63 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 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 38–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth 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 35–38°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the tenth 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 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. 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. The corner-sharing octahedra tilt angles range from 32–35°. 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. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourteenth 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 37–42°. There are a spread of P–O bond distances ranging from 1.48–1.60 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 36–45°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted 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 V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, 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 distorted L-shaped geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, 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 trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate 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 V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.61 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 and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.20 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 1.96–2.20 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 1.96–2.26 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 1.96–2.27 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ 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 1.83–1.94 Å. In the second V+4.67+ site, V+4.67+ 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 1.87–1.99 Å. In the third V+4.67+ site, V+4.67+ 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 1.83–1.94 Å. In the fourth V+4.67+ site, V+4.67+ 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 1.87–1.99 Å. In the fifth V+4.67+ site, V+4.67+ 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 1.85–1.94 Å. In the sixth V+4.67+ site, V+4.67+ 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 1.85–1.93 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and 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 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of P–O bond distances ranging from 1.49–1.58 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 30–39°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra 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 1.49–1.61 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 37–44°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 37–42°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 37–42°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. 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. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.48–1.60 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 38–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are fifty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-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+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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 bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond 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 V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted 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 V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 de

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y20Cu6(Pb3Se14)3 by Materials Project

Y20Cu6(Pb3Se14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with three YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, and edges with five YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.94 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Y–Se bond distances ranging from 2.79–3.00 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two equivalent YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–Se bond distances ranging from 2.77–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Y–Se bond distances ranging from 2.83–2.90 Å. In the eighth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two YSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the ninth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with three PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the tenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with two YSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Y–Se bond distances ranging from 2.80–2.94 Å. In the eleventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Y–Se bond distances ranging from 2.79–2.93 Å. In the twelfth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the thirteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the fourteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the fifteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the sixteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the seventeenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the eighteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the nineteenth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Y–Se bond distances ranging from 2.77–3.28 Å. In the twentieth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Y–Se bond distances ranging from 2.76–3.29 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.47–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.45 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.61 Å. In the six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 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 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.02 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 1.98–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the seventh 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 1.97–2.52 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 1.99–2.60 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 1.98–2.04 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 1.97–2.03 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 1.98–2.65 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 1.96–2.53 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ 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 1.94–2.20 Å. In the second V+3.33+ site, V+3.33+ 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 1.93–2.19 Å. In the third V+3.33+ site, V+3.33+ 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 1.94–2.09 Å. In the fourth V+3.33+ site, V+3.33+ 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 1.94–2.10 Å. In the fifth V+3.33+ site, V+3.33+ 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 1.92–2.11 Å. In the sixth V+3.33+ site, V+3.33+ 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 1.94–2.18 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.31 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–45°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. 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 a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. All P–O bond lengths are 1.55 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted corner-sharing OLi2VP tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share a cornercorner with one OLi2VP tetrahedra and an edgeedge with one OLi2MnP tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one V+3.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing OLi2MnP tetrahedra. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2VP tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted corner-sharing OLi2VP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted linear geometry to one V+3.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fortieth O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted edge-sharing OLi2VP tetrahedra. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the forty-second O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca17Al12O36 by Materials Project

Na2Ca17Al12O36 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.53 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.62 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.92 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 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 six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.46 Å. In the third Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.97 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.55 Å. In the eighth 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 1.97–2.34 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 1.99–2.53 Å. In the tenth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.03 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 VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.21 Å. In the fourth 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 MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.16 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.15 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.39 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 LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 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, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the sixth 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 corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 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, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the eighth 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.54–1.58 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, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh 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 corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the twelfth 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca49Mo12N56O3 by Materials Project

Sr2Ca49Mo12N56O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to six N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.08 Å. There are one shorter (2.63 Å) and one longer (2.73 Å) Sr–O bond lengths. There are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with two CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.33–2.93 Å. In the second Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ca–N bond distances ranging from 2.40–2.71 Å. In the third Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share a cornercorner with one CaN5O octahedra, a cornercorner with one CaN4O square pyramid, corners with two MoN4 tetrahedra, edges with six CaN6 octahedra, edges with three CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. In the fourth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with three CaN6 octahedra, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, an edgeedge with one CaN4O square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ca–N bond distances ranging from 2.34–2.83 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five N and one O atom. There are a spread of Ca–N bond distances ranging from 2.47–2.97 Å. The Ca–O bond length is 2.41 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to four N and one O atom. There are a spread of Ca–N bond distances ranging from 2.36–2.45 Å. The Ca–O bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the eighth Ca site, Ca is bonded to four N and one O atom to form CaN4O square pyramids that share corners with two CaN6 octahedra, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, and edges with two CaN5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.49–2.79 Å. The Ca–O bond length is 2.32 Å. In the ninth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three CaN6 octahedra, edges with two CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ca–N bond distances ranging from 2.45–2.69 Å. In the tenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Ca–N bond distances ranging from 2.40–2.85 Å. In the eleventh Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two equivalent CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the twelfth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–N bond distances ranging from 2.36–2.75 Å. In the thirteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with three CaN6 octahedra, edges with three CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the fourteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Ca–N bond distances ranging from 2.46–2.67 Å. The Ca–O bond length is 2.31 Å. In the fifteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN5O octahedra, corners with two CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ca–N bond distances ranging from 2.43–2.96 Å. The Ca–O bond length is 2.36 Å. In the sixteenth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with six CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with four CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Ca–N bond distances ranging from 2.34–2.67 Å. In the seventeenth Ca site, Ca is bonded to five N atoms to form CaN5 square pyramids that share corners with five CaN6 octahedra, corners with three MoN4 tetrahedra, edges with four CaN6 octahedra, and an edgeedge with one CaN5 square pyramid. The corner-sharing octahedra tilt angles range from 1–88°. There are a spread of Ca–N bond distances ranging from 2.47–2.59 Å. In the eighteenth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with five CaN6 octahedra, a cornercorner with one CaN4O square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Ca–N bond distances ranging from 2.40–2.59 Å. In the nineteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with three MoN4 tetrahedra, edges with six CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–N bond distances ranging from 2.36–2.76 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.04 Å. In the twenty-first Ca site, Ca is bonded to four N and one O atom to form distorted CaN4O square pyramids that share corners with four CaN6 octahedra, a cornercorner with one CaN4O square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and faces with two equivalent CaN5O octahedra. The corner-sharing octahedra tilt angles range from 34–90°. There are a spread of Ca–N bond distances ranging from 2.48–2.71 Å. The Ca–O bond length is 2.26 Å. In the twenty-second Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.41–3.02 Å. In the twenty-third Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with two CaN6 octahedra, and faces with two equivalent CaN4O square pyramids. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. The Ca–O bond length is 2.30 Å. In the twenty-fourth Ca site, Ca is bonded to five N atoms to form CaN5 trigonal bipyramids that share corners with two CaN5O octahedra, corners with three CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with two CaN6 octahedra, an edgeedge with one CaN5 square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. In the twenty-fifth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with four CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with four MoN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–83°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the second Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with three CaN6 octahedra, corners with three CaN5 square pyramids, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Mo–N bond distances ranging from 1.88–1.91 Å. In the third Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one CaN5 trigonal bipyramid, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Mo–N bond distances ranging from 1.87–1.93 Å. In the fourth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with seven CaN6 octahedra and edges with five CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–84°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the fifth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with two CaN6 octahedra, corners with four CaN5 square pyramids, corners with two equivalent CaN5 trigonal bipyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 square

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 1.89–2.45 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 1.97–2.31 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 and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.27 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 1.97–2.16 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 1.94–2.23 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 1.92–2.14 Å. In the seventh 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 1.93–2.44 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 1.94–2.67 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ 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 1.86–2.01 Å. In the second V+4.67+ site, V+4.67+ 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 1.83–1.95 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.92 Å. In the fourth V+4.67+ site, V+4.67+ 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 1.86–2.02 Å. In the fifth V+4.67+ site, V+4.67+ 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 1.83–1.98 Å. In the sixth V+4.67+ site, V+4.67+ 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 1.84–1.98 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 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 1.47–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 octahedra tilt angles range from 37–44°. 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 33–39°. 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. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourteenth 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 38–43°. There are a spread of P–O bond distances ranging from 1.47–1.61 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 octahedral tilt angles are 38°. 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 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 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ 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+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, 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 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 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+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Rb5Mo12(P3O17)4 by Materials Project

Cs3Rb5Mo12(P3O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fifth Rb site, Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.18–3.58 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the fourth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the fifth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the sixth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the seventh Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the eighth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. In the ninth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mo, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.21 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. There are one shorter (1.77 Å) and one longer (2.31 Å) O–Mo bond lengths. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. The O–Mo bond length is 2.01 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-third O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. The O–Mo bond length is 1.73 Å. In the thirty-sixth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.04 Å. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Mo, and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Mo atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. The O–Mo bond length is 1.74 Å. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-ninth O site,

36 MATERIALS SCIENCE↗