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DOE OSTI2020

Materials Data on Na2MnCdFe(PO4)3 by Materials Project

Na2MnFeCd(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CdO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CdO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.32 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.39 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.62 Å. There are six 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 CdO6 octahedra, corners with two MnO6 octahedra, and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. 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 a cornercorner with one CdO6 octahedra, corners with two MnO6 octahedra, and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. 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 CdO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, one Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cd2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cd2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cd2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cd2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Cd2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li3Fe2P2(CO7)2 by Materials Project

Na3Li3Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 63–86°. There are a spread of Li–O bond distances ranging from 2.10–2.44 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.08–2.52 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one LiO5 trigonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.05–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–57°. 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 four FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnPCO7 by Materials Project

Li2MnCPO7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 67–75°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three MnO6 octahedra and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–58°. 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 four MnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Gd(PO4)2 by Materials Project

Na3Gd(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.58 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.93 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.58 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–3.01 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.85 Å. In the eleventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.95 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–3.01 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.01 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.83 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. There are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.92 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.64 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.79 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.82 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.89 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–58°. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. All P–O bond lengths are 1.56 Å. In the ninth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–59°. All P–O bond lengths are 1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Gd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Gd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Gd3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Gd3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd19Ti20O60 by Materials Project

Nd19Ti20O60 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the seventh Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the eighth Nd site, Nd is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.76 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.73 Å. In the eleventh Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.91 Å. In the twelfth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the fourteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the fifteenth Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.21 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the seventeenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.73 Å. There are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the fourteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Nd and two Ti atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Nd and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-fourth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Nd and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-eighth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fortieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-first O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 trigonal pyramids. In the forty-second O site, O is bonded in a 3-coordinate geometry to two Nd and two Ti atoms. In the forty-third O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the forty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the forty-seventh O si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.14 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6CoCl11 by Materials Project

La6Cl11Co crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to one Co and seven Cl atoms. The La–Co bond length is 3.00 Å. There are a spread of La–Cl bond distances ranging from 2.77–3.34 Å. In the second La site, La is bonded in a 8-coordinate geometry to one Co and seven Cl atoms. The La–Co bond length is 3.05 Å. There are a spread of La–Cl bond distances ranging from 2.88–3.21 Å. In the third La site, La is bonded to one Co and six Cl atoms to form distorted corner-sharing LaCoCl6 pentagonal bipyramids. The La–Co bond length is 2.45 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.20 Å. Co is bonded to six La atoms to form CoLa6 octahedra that share corners with four equivalent ClLa4 tetrahedra and edges with two equivalent ClLa4 tetrahedra. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three La atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three La atoms. In the third Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fourth Cl site, Cl is bonded in a see-saw-like geometry to four La atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four La atoms. In the sixth Cl site, Cl is bonded in a distorted see-saw-like geometry to four La atoms. In the seventh Cl site, Cl is bonded to four La atoms to form distorted ClLa4 tetrahedra that share corners with two equivalent CoLa6 octahedra, an edgeedge with one CoLa6 octahedra, and an edgeedge with one ClLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnFe3(BO3)4 by Materials Project

Li4MnFe3(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.30 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GaFe2O7 by Materials Project

Sr2Fe2GaO7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2Fe2GaO7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.94 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is three shorter (1.89 Å) and one longer (1.90 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.89 Å) and three longer (1.90 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four O atoms. All Fe–O bond lengths are 1.89 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the second O site, O is bonded to two Sr and two Ga atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms. In the seventh O site, O is bonded to two Sr and two Ga atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the eighth O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFeP2(O4F)2 by Materials Project

Li2VFeP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent FeO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO4F2 octahedra, an edgeedge with one FeO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. The Li–F bond length is 1.93 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent FeO4F2 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent VO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. The Li–F bond length is 1.93 Å. In the third Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent VO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO4F2 octahedra, an edgeedge with one FeO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. The Li–F bond length is 1.92 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four equivalent LiO4F square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.00 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, and edges with four LiO4F square pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (1.98 Å) and two longer (2.06 Å) V–O bond lengths. Both V–F bond lengths are 2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four LiO4F square pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (1.97 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.01 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four LiO4F square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. Both Fe–F bond lengths are 2.03 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4F2 octahedra, corners with three VO4F2 octahedra, corners with two LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F2 octahedra, corners with two equivalent FeO4F2 octahedra, corners with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO4F2 octahedra, corners with three FeO4F2 octahedra, corners with two LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9Be4O20 by Materials Project

Be4Pr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.57–1.68 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.59–1.65 Å. In the third Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.69 Å. In the fourth Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent Pr+3.56+ sites. In the first Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.76 Å. In the second Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.66 Å. In the third Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.77 Å. In the fourth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.96 Å. In the fifth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.74 Å. In the sixth Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.66 Å. In the seventh Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. In the eighth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.86 Å. In the ninth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.82 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and four Pr+3.56+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and four Pr+3.56+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to five Pr+3.56+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and five Pr+3.56+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and three Pr+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Pr+3.56+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and three Pr+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Pr+3.56+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Pr+3.56+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and four Pr+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb2(PO4)3 by Materials Project

Li3Sb2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SbO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.75 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 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 Sb–O bond distances ranging from 2.14–2.44 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.18–2.41 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. 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 four SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl22O34 by Materials Project

PrAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. There are twenty-three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.92 Å) Al–O bond length. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the twenty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the thirty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Mn7O18 by Materials Project

Li4Ti2Mn7O18 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. There are eight inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.91 Å) and four longer (2.08 Å) Mn–O bond length. In the second Mn+3.43+ site, Mn+3.43+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are four shorter (1.99 Å) and one longer (2.08 Å) Mn–O bond lengths. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (2.07 Å) Mn–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.43+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with six OLiTiMn2 trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.43+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.43+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.43+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti2Mn trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.43+ atoms to form OLi2Mn3 trigonal bipyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, edges with three equivalent OLi2Mn3 trigonal bipyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.43+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.43+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with four OLiMn3 trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(PO4)2 by Materials Project

Li3Bi(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.62 Å. In the third 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 1.92–2.39 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 1.98–2.69 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.45 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 1.91–2.74 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 and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.95 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BiO7 hexagonal pyramid and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.50 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.71 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.73 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.37–2.54 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 corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and corners with two LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two Bi3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the thirty-second 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 NaTi3FeO8 by Materials Project

NaTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Fe–O bond distances ranging from 1.93–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to two Ti4+ and two equivalent Fe3+ atoms to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PO3F by Materials Project

Na2PO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–3.02 Å. The Na–F bond length is 2.32 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. The Na–F bond length is 2.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. The Na–F bond length is 2.68 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO3F tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4Cl by Materials Project

Re3Se4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are two shorter (2.53 Å) and two longer (2.57 Å) Re–Se bond lengths. The Re–Cl bond length is 2.36 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ and one Cl1- atom. The Se–Cl bond length is 3.48 Å. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a single-bond geometry to one Re3+ and one Se2- atom.

36 MATERIALS SCIENCE↗