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DOE OSTI2020

Materials Data on Li7Fe4(P2O7)4 by Materials Project

Li7Fe4(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.58 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 1.95–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.85–2.62 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.24 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.31 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.25+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.25+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 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 distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.14 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 1.97–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.83–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.11 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 1.98–2.08 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 1.91–2.17 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.20 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 1.98–2.75 Å. In the thirteenth 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 1.96–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.49 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.00 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Mn2CuO9 by Materials Project

Sr4Mn2CuO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.06 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.00 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.03 Å. There are six inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.84–2.07 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.06 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 Å. In the sixth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8Cu7(MoO4)12 by Materials Project

Co8Cu7(MoO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There is two shorter (1.79 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.86 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.62 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.62 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.24 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.26 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu+1.14+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg3Zn2(Si2O5)6 by Materials Project

RbNaMg3Zn2(Si2O5)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.12 Å) and six longer (3.13 Å) Rb–O bond lengths. Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Na–O bond lengths are 2.42 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with two equivalent MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three ZnO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Mg–O bond length. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. There are twelve 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 MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. 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 SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5NaNi5(P2O7)4 by Materials Project

K5NaNi5(P2O7)4 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 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.15 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.49 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.03 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two NiO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.74–2.90 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.40 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six PO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six PO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 square pyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.40 Å. In the fifth Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with three PO4 tetrahedra, an edgeedge with one KO6 octahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.23 Å. There are eight 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 KO6 octahedra, corners with four NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of P–O bond distances ranging from 1.52–1.70 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with four NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with three NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Na1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Na1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2PbO6 by Materials Project

PbNb2O6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten 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 14–20°. There are a spread of Nb–O bond distances ranging from 1.84–2.42 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 16–39°. There are a spread of Nb–O bond distances ranging from 1.85–2.38 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 15–28°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 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 1–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.50 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 9–38°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 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 1–38°. There are a spread of Nb–O bond distances ranging from 1.80–2.36 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 16–38°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.87 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.98 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and four Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded to two Nb5+ and two equivalent Pb2+ atoms to form distorted corner-sharing ONb2Pb2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CuIr2O9 by Materials Project

Sr4CuIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.12 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. There are six inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.14 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.15 Å. In the third Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.09 Å. In the fourth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.10 Å. In the fifth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.12 Å. In the sixth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.13 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.81 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with three OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 45–65°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with five OSr4Ir2 octahedra, an edgeedge with one OSr4CuIr octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with two OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 28–49°. In the twenty-first O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4Ir2 octahedra and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twenty-second O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 5–48°. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the twenty-sixth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2TiO5 by Materials Project

Tm2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.04–2.54 Å. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.05–2.77 Å. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.12–2.37 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.49 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.11–2.68 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.50 Å. In the seventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.49 Å. In the eighth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with five TiO4 tetrahedra, edges with two TmO7 pentagonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.13–2.41 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.09–2.72 Å. In the tenth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with three TiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.21–2.56 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.84–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.84–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.37 Å. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with six TmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.80–1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.93 Å. In the seventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with six TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.96 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, a cornercorner with one TiO4 tetrahedra, and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form OTm2Ti2 tetrahedra that share corners with two equivalent OTm4 tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Tm3+ atoms. In the sixth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted corner-sharing OTm3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Tm3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form edge-sharing OTm2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Tm3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share a cornercorner with one OTm4 tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Tm3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Tm3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2TiO5 by Materials Project

Er2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.42 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.39 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.12–2.37 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.68 Å. In the fifth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Er–O bond distances ranging from 2.13–2.42 Å. In the sixth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.45 Å. In the seventh Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.12–2.71 Å. In the eighth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.63 Å. In the ninth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.14–2.52 Å. In the tenth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the eleventh Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 hexagonal pyramid, corners with two equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the twelfth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.65 Å. In the thirteenth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–O bond distances ranging from 2.16–2.44 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.56 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, and edges with two equivalent ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one ErO7 hexagonal pyramid, corners with five TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO7 hexagonal pyramid, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ti–O bond distances ranging from 1.87–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OEr2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with eight OEr2Ti2 tetrahedra and edges with two OEr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the sixth O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with seven OEr3Ti tetrahedra, a cornercorner with one OEr2Ti2 trigonal pyramid, and an edgeedge with one OEr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with twelve OEr4 tetrahedra and an edgeedge with one OEr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr2Ti2 tetrahedra and an edgeedge with one OEr4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with eight OEr3Ti tetrahedra and edges with two OEr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with five OEr3Ti tetrahedra and edges with five OEr4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form corner-sharing OEr3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded to four Er3+ atoms to form distorted OEr4 tetrahedra that share corners with four OEr4 tetrahedra, corners with four equivalent OEr2Ti2 trigonal pyramids, and an edgeedge with one OEr3Ti tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr3Ti tetrahedra and an edgeedge with one OEr4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with three OEr4 tetrahedra, an edgeedge with one OEr4 tetrahedra, and edges with two equivalent OEr2Ti2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 trigonal pyramids that share corners with three OEr4 tetrahedra, corners with two equivalent OEr2Ti2 trigonal pyramids, and edges with two OEr3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr4 tetrahedra and edges with two equivalent OEr2Ti2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PO6)2 by Materials Project

Li10Ge(PO6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 2.00–2.58 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 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 2.01–2.57 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one GeO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one PO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the seventh 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 1.88–2.01 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 2.01–2.48 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the tenth 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 1.96–2.51 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, corners with two PO4 tetrahedra, and corners with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with two GeO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the nineteenth 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 1.96–2.17 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with five LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share a cornercorner with one OLi3Ge tetrahedra, corners with four OLi4Ge trigonal bipyramids, and a cornercorner with one OLi3P trigonal pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share corners with three OLi3P tetrahedra and corners with two OLi4Ge trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with two OLi3Ge tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share corners with two equivalent OLi3P tetrahedra, corners with two OLi3P trigonal pyramids, an edgeedge with one OLi3Ge tetrahedra, and an edgeedge with one OLi4Ge trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share a cornercorner with one OLi3P tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and a cornercorner with one OLi3Ge trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with two OLi4Ge trigonal bipyramids, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3P trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge tetrahedra that share a cornercorner with one OLi3P tetrahedra, corners with three OLi4Ge trigonal bipyramids, a cornercorner with one OLi3P trigonal pyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the twentieth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share corners with three OLi3Ge tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to five Li1+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form distorted OLi3Ge trigonal pyramids that share a cornercorner with one OLi3P tetrahedra, corners with two OLi4P trigonal bipyramids, and a cornercorner with one OLi3P trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C12SO12 by Materials Project

Os4C12SO12 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os4C12SO12 clusters. there are eight inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fourth Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fifth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the sixth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.40 Å. In the seventh Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the eighth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. There are twenty-four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.18 Å) and one longer (3.45 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.19 Å) and one longer (3.49 Å) S–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. The O–C bond length is 1.16 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9(PbO3)4 by Materials Project

Ag9(PbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ag+1.11+ sites. In the first Ag+1.11+ site, Ag+1.11+ 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 second Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.35 Å. In the fourth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the seventh Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.34 Å) Ag–O bond lengths. In the eighth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the ninth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.31 Å. In the tenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the eleventh Ag+1.11+ site, Ag+1.11+ 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 twelfth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.35 Å. In the thirteenth Ag+1.11+ site, Ag+1.11+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Ag–O bond lengths. In the fourteenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifteenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixteenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.34 Å. In the seventeenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.32 Å) Ag–O bond lengths. In the eighteenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. There are eight inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.29 Å. In the second Pb+3.50+ site, Pb+3.50+ 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 third Pb+3.50+ site, Pb+3.50+ 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 fourth Pb+3.50+ site, Pb+3.50+ 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 fifth Pb+3.50+ site, Pb+3.50+ 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 sixth Pb+3.50+ site, Pb+3.50+ 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 seventh Pb+3.50+ site, Pb+3.50+ 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 eighth Pb+3.50+ site, Pb+3.50+ 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the tenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twelfth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twenty-first O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twenty-third O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Yb2Zr3Ti8O28 by Materials Project

Ca3Yb2Zr3Ti8O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.50 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.38 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.69 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.30 Å. In the third Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.30 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.80–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.46 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.71–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Yb3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+, one Zr4+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Zr4+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+, one Yb3+, one Zr4+, and one Ti4+ atom to form distorted corner-sharing OCaYbZrTi tetrahedra. In the ninth O2- site, O2- is bonded to one Ca2+, one Yb3+, one Zr4+, and one Ti4+ atom to form distorted OCaYbZrTi trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra and a cornercorner with one OYbZrTi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one O2- atom. The O–O bond length is 1.49 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Zr4+, and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Zr4+, and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded to one Yb3+, one Zr4+, and two Ti4+ atoms to form distorted OYbZrTi2 trigonal pyramids that share a cornercorner with one OCaYbZrTi trigonal pyramid and an edgeedge with one OCaTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Zr4+, and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Zr4+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zr4+, and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded to one Ca2+, one Yb3+, and two Ti4+ atoms to form distorted corner-sharing OCaYbTi2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form OCaTi3 tetrahedra that share corners with two OCaYbTi2 trigonal pyramids and an edgeedge with one OYbZrTi2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(ReO3)5 by Materials Project

Li(ReO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. There are twelve inequivalent Re+5.80+ sites. In the first Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the second Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the third Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the fourth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. In the fifth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.95 Å. In the sixth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the seventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the eighth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the ninth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the tenth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.89–1.93 Å. In the eleventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the twelfth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2O3 by Materials Project

Fe2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe2O3 sheet oriented in the (1, 1, -1) direction. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and four O2- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Fe–Fe bond lengths. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. The Fe–Fe bond length is 2.05 Å. There are a spread of Fe–O bond distances ranging from 1.73–2.43 Å. In the third Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and five O2- atoms. The Fe–Fe bond length is 2.03 Å. There are a spread of Fe–O bond distances ranging from 2.01–2.54 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.50–2.22 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.45–2.13 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.52–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.25 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.21 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.44 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two Fe3+ and eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.53 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.74–2.11 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.76–2.04 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.22 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.17 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.32 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ and one O2- atom. The O–O bond length is 2.30 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and three O2- atoms. There are one shorter (2.12 Å) and one longer (2.21 Å) O–O bond lengths. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.36 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. The O–O bond length is 2.15 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. The O–O bond length is 2.21 Å. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PO6)2 by Materials Project

Li10Sn(PO6)2 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.42 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–O bond length. 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 1.95–2.54 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 2.03–2.63 Å. In the fifth 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 1.85–2.64 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.34 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.53 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.11 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 1.90–2.33 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent SnO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the eleventh 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 1.88–2.11 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO4 tetrahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the thirteenth 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 1.89–2.04 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO4 tetrahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two SnO4 tetrahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the seventeenth 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 1.84–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SnO4 tetrahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the nineteenth 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 1.86–2.55 Å. In the twentieth 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 1.85–2.47 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three LiO4 trigonal pyramids. There is two shorter (1.98 Å) and two longer (1.99 Å) Sn–O bond length. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and corners with three LiO4 trigonal pyramids. There are a spread of Sn–O bond distances ranging from 1.98–2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 trigonal pyramids and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with three OLi3P tetrahedra, a cornercorner with one OLi4Sn trigonal bipyramid, an edgeedge with one OLi3P tetrahedra, and an edgeedge with one OLi4P trigonal bipyramid. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three OLi4Sn trigonal bipyramids and a cornercorner with one OLi3Sn trigonal pyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three OLi4P trigonal bipyramids and an edgeedge with one OLi3P trigonal pyramid. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded to three Li1+ and one Sn4+ atom to form OLi3Sn trigonal pyramids that share corners with three OLi3Sn tetrahedra and a cornercorner with one OLi4Sn trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share a cornercorner with one OLi3Sn tetrahedra, a cornercorner with one OLi4Sn trigonal bipyramid, and a cornercorner with one OLi3P trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share corners with three OLi3P tetrahedra, an edgeedge with one OLi4Sn trigonal bipyramid, and an edgeedge with one OLi3P trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Sn4+ atom to form OLi4Sn trigonal bipyramids that share corners with three OLi3P tetrahedra, a cornercorner with one OLi4Sn trigonal bipyramid, and a cornercorner with one OLi3Sn trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and one Sn4+ atom to form OLi3Sn tetrahedra that share corners with two OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, and corners with two OLi3Sn trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Li1+ and one Sn4+ atom to form distorted OLi3Sn tetrahedra that share a cornercorner with one OLi3Sn tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, and corners with two OLi3Sn trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded to four Li1+ and one Sn4+ atom to form distorted OLi4Sn trigonal bipyramids that share corners with three OLi3P tetrahedra, a cornercorner with one OLi4Sn trigonal bipyramid, a cornercorner with one OLi3P trigonal pyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PO6)2 by Materials Project

Li10Ge(PO6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.40 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 2.03–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one GeO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.24 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 1.88–2.77 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Li–O bond distances ranging from 1.87–2.29 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 2.00–2.51 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. In the eleventh 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 1.90–2.50 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 1.92–2.64 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fourteenth 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 1.99–2.57 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. In the eighteenth 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 2.01–2.13 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.39 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi3P trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal bipyramids that share a cornercorner with one OLi3P tetrahedra and an edgeedge with one OLi4Ge trigonal bipyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three OLi4Ge trigonal bipyramids and an edgeedge with one OLi3P tetrahedra. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal pyramids that share a cornercorner with one OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, and a cornercorner with one OLi3P trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal bipyramids that share corners with three OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, a cornercorner with one OLi3P trigonal pyramid, and an edgeedge with one OLi4Ge trigonal bipyramid. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗