Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “O2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li8Mn7Fe(PO4)12 by Materials Project

Li8Mn7Fe(PO4)12 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 distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second 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 1.92–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–1.97 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is one shorter (1.94 Å) and three longer (1.98 Å) Li–O bond length. In the sixth 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 1.92–1.99 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent Mn+3.57+ sites. In the first Mn+3.57+ site, Mn+3.57+ 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 1.89–2.01 Å. In the second Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.07 Å. In the third Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the fourth Mn+3.57+ site, Mn+3.57+ 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 1.91–2.09 Å. In the fifth Mn+3.57+ site, Mn+3.57+ 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 1.88–2.08 Å. In the sixth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.57+ site, Mn+3.57+ 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 1.91–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. 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 four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. 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 bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuP4O11 by Materials Project

LiCuP4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.72 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.34 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.79 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.13–2.80 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.43 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.47–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.48–1.69 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.48–1.71 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.48–1.71 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.48–1.69 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.47–1.67 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cu1+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cu1+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and two P5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mn5V3(PO4)12 by Materials Project

Li12V3Mn5(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.52 Å. In the second 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 1.99–2.64 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 1.99–2.03 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 1.95–2.04 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 1.96–2.59 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 1.96–2.53 Å. In the seventh 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 1.97–2.55 Å. In the eighth 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 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 1.98–2.02 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 1.96–2.04 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 1.96–2.59 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 1.97–2.51 Å. There are three 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 1.91–2.21 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 1.95–2.09 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 1.91–2.12 Å. There are five 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. There are a spread of Mn–O bond distances ranging from 1.92–2.41 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 1.90–2.16 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 1.90–2.16 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 1.92–2.38 Å. In the fifth 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 1.92–2.41 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 corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share 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 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. 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 corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 23–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 18–45°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. 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 a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth 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 30–42°. 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 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, 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 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one V+4.67+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth 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 seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, one V+4.67+, and one P5+ atom to form distorted corner-sharing OLi2VP tetrahedra. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, 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 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 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 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 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 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 distorted linear geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one V+4.67+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP 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 2-coordinate 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 Mn2+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the thirty-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 fortieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2

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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the 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 2.00–2.56 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 1.96–2.01 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 1.93–2.01 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 1.99–2.55 Å. In the sixth 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 1.98–2.54 Å. In the seventh 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 1.96–2.53 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 2.00–2.59 Å. In the ninth 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 1.98–2.02 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 1.96–2.02 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 1.99–2.55 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 1.95–2.75 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 1.93–2.18 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 1.95–2.12 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. There are a spread of V–O bond distances ranging from 1.93–2.23 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 1.94–2.13 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 1.94–2.19 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 1.93–2.12 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 1.90–2.23 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 1.94–2.32 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 corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. 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 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 a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 11–47°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There is two shorter (1.54 Å) and two 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 corners with four 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 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 14–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 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 13–44°. 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 four VO6 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 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 18–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 V+3.33+, and one P5+ atom. In the 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 fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, 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 linear geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one OLi2VP tetrahedra and an edgeedge with one OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2MnP trigonal pyramid and an edgeedge with one OLi2VP trigonal pyramid. 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 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 linear geometry to one V+3.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth 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 trigonal pyramid and an edgeedge with one OLi2MnP trigonal pyramid. 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 to two Li1+, one V+3.33+, 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 distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, 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 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 V+3.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh 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-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 V+3.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the thirty-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 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 distorted tetrahedral geometry to two Li1+, one V+3.33+, and one P5+ atom. 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 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 in a distorted t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3V(PO4)6 by Materials Project

Li6VMn3(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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 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 1.97–2.08 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 1.95–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.02 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 2.01–2.60 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 2.00–2.11 Å. In the seventh 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 1.98–2.51 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 1.98–2.12 Å. In the ninth 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 1.97–2.06 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 1.94–2.06 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 1.98–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.29 Å. In the second V5+ site, V5+ 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. There are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.53 Å. In the second Mn+2.33+ site, Mn+2.33+ 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 1.89–2.24 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.20 Å. In the fourth Mn+2.33+ site, Mn+2.33+ 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 1.89–2.25 Å. In the fifth Mn+2.33+ site, Mn+2.33+ 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 1.93–2.43 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.54 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 a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 19–50°. 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 three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. 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 a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. 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 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, 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 thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one V5+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.33+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fortieth O2- site, O2- is bonded to two Li1+, on

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 Li8MnFe7(PO4)12 by Materials Project

Li8MnFe7(PO4)12 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 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the second 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 1.94–2.01 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 1.95–2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (1.98 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 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 1.95–2.01 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.07 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–35°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–35°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–43°. There is one shorter (1.53 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, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Mn7+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn7+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2B4H4O9 by Materials Project

Li2B4O5(OH)4 crystallizes in the triclinic P-1 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 LiO4 tetrahedra that share corners with six BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.00 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 2.03–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 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 2.00–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the seventh 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 1.98–2.40 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.14 Å. There are sixteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing OLi2B2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form corner-sharing OLi2B2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form corner-sharing OLi2B2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing OLi2B2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.57 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 2.07–2.34 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 2.07–2.33 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 2.07–2.33 Å. In the seventh 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 2.07–2.33 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 2.07–2.33 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 2.07–2.33 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 2.07–2.33 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 2.07–2.33 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 2.06–2.35 Å. In the thirteenth 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 2.07–2.33 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. There are thirteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. The O–Nb bond length is 2.18 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. The O–Nb bond length is 2.17 Å. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. The O–Nb bond length is 2.17 Å. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. The O–Nb bond length is 1.90 Å. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. The O–Nb bond length is 1.90 Å. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. The O–Nb bond length is 1.90 Å. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Nb14ZnO42 by Materials Project

Li12Nb14ZnO42 is Ilmenite-derived structured and 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 2.07–2.32 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 2.08–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.33 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 2.08–2.31 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 2.09–2.32 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 2.08–2.32 Å. In the seventh 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 2.05–2.32 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 2.07–2.31 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 2.08–2.30 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 2.07–2.31 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 2.08–2.30 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 2.08–2.33 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.31 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the forty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Nb14ZnO42 by Materials Project

Li12Nb14ZnO42 is Ilmenite-derived structured and 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 2.04–2.32 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 2.09–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 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 2.07–2.31 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 2.05–2.31 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 2.08–2.33 Å. In the seventh 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 2.08–2.30 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 2.08–2.32 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 2.08–2.31 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 2.08–2.31 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 2.08–2.31 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 2.08–2.31 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.25 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.30 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd9Ti10O30 by Materials Project

Nd9Ti10O30 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nd+2.89+ sites. In the first Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.81 Å. In the second Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.84 Å. In the third Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.75 Å. In the fourth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the fifth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.75 Å. In the sixth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the seventh Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the eighth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.76 Å. In the ninth Nd+2.89+ site, Nd+2.89+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. In the tenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the eleventh Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the twelfth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. In the thirteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. In the fourteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.06 Å. In the fifteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the sixteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.77 Å. In the seventeenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the eighteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are twenty inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the sixth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the eighth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the ninth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the tenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the eleventh Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the twelfth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the thirteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. In the fifteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. In the sixteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the seventeenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the eighteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the nineteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the twentieth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the second O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the sixth O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the eighteenth O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ti2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-second O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted edge-sharing ONd2Ti2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-first O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.89+ and tw

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Si8O21 by Materials Project

Ba5Si8O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.14 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.87 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.16 Å. In the tenth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag13(PbO3)6 by Materials Project

Ag13(PbO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Ag+1.08+ sites. In the first Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the second Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fourth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.33 Å. In the fifth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the seventh Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the eighth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the ninth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the tenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the eleventh Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Ag–O bond lengths. In the twelfth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.34 Å. In the thirteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.31 Å. In the fourteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the fifteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the seventeenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the eighteenth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ag–O bond lengths. In the nineteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.32 Å. In the twentieth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-first Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-second Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twenty-third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the twenty-fourth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-fifth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. There are twelve inequivalent Pb+3.67+ sites. In the first Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the second Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.29 Å. In the third Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the fourth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.27 Å. In the fifth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the sixth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the seventh Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the eighth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the ninth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the tenth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.28 Å. In the eleventh Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.28 Å. In the twelfth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eleventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the sixteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twentieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na5Al7Si5O24 by Materials Project

K2Na5Al7Si5O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.46–2.80 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.48 Å) and one longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.71 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.62 Å. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.94 Å. In the fourth 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 2.17–2.50 Å. In the fifth 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 2.26–2.44 Å. In the sixth 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 2.24–2.45 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.37 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.35 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.95 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.35 Å. There are fourteen 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. 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 corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.86 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Na1+, and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and two Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.19 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.20 Å. There are fifteen inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is five shorter (1.94 Å) and one longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is three shorter (1.93 Å) and three longer (1.95 Å) W–O bond length. In the seventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the eighth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the ninth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the tenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the eleventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the twelfth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. In the thirteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.19 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.20 Å. There are fifteen inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the seventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the eighth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the ninth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the tenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the eleventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the twelfth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. In the thirteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiSO4 by Materials Project

RbLiSO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.42 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.30 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.53 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.34 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.47 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.46 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.47 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.35 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.96 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom.

36 MATERIALS SCIENCE↗