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DOE OSTI2020

Materials Data on Na5LiNi2P2(CO7)2 by Materials Project

Na5LiNi2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.27–2.81 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 2.31–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.83 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 2.27–2.84 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share 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 Ni–O bond distances ranging from 2.05–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.05–2.22 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 NiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. 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 corners with four NiO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ni2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5B3O9F by Materials Project

Mg5B3O9F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with three MgO5F octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MgO5F octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. The Mg–F bond length is 2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form distorted MgO5F octahedra that share corners with eight MgO6 octahedra and edges with two MgO5F octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. The Mg–F bond length is 2.01 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MgO5F octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. The Mg–F bond length is 2.01 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third 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 1.39–1.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted corner-sharing OMg3B trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted corner-sharing OMg3B trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Si4O17F by Materials Project

Ca9Si4O17F is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. The Ca–F bond length is 2.31 Å. In the second Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. In the eighth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the ninth Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. The Ca–F bond length is 2.28 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three Ca atoms. F is bonded in a distorted trigonal planar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti5Al17O38 by Materials Project

Sr2Ti5Al17O38 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, edges with three AlO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ti and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, one Ti, and one Al atom. In the third O site, O is bonded to four Al atoms to form distorted OAl4 tetrahedra that share a cornercorner with one OTiAl3 trigonal pyramid and an edgeedge with one OAl4 trigonal pyramid. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Al atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the seventh O site, O is bonded to one Ti and three Al atoms to form distorted corner-sharing OTiAl3 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three equivalent Sr and two Ti atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Ti and two 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 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the thirteenth O site, O is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, two Ti, and one Al atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and three 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 4-coordinate geometry to one Sr and three Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ti and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 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 five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share 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 1.90–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, 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 1.93–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share 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 1.89–2.05 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one 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 1.90–2.12 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.38 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.12 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third 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 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the fifth 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 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TiP2O9F by Materials Project

Na5TiP2O9F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 45–79°. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. The Na–F bond length is 2.47 Å. In the second Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal bipyramids that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with four PO4 tetrahedra, and edges with three NaO5F octahedra. The corner-sharing octahedra tilt angles range from 8–84°. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. The Na–F bond length is 2.41 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 2.33–2.75 Å. The Na–F bond length is 2.38 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO5F octahedra, corners with two equivalent TiO5F octahedra, corners with four PO4 tetrahedra, edges with two equivalent NaO5F octahedra, and edges with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one TiO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. The Na–F bond length is 2.36 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.42 Å) and two longer (2.66 Å) Na–O bond lengths. Both Na–F bond lengths are 2.29 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share corners with three NaO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, and faces with two NaO5F octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Ti–O bond distances ranging from 1.72–2.06 Å. The Ti–F bond length is 2.26 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 two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–65°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted ONa3P tetrahedra that share corners with three equivalent FNa5Ti octahedra. The corner-sharing octahedra tilt angles range from 6–69°. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom. F1- is bonded to five Na1+ and one Ti4+ atom to form distorted FNa5Ti octahedra that share a cornercorner with one FNa5Ti octahedra and corners with three equivalent ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn3O6 by Materials Project

KMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.17 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.18 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ce2TiSi(CO6)2 by Materials Project

Na2Ce2TiSi(CO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.36–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.43–2.48 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.86 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.81 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent TiO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–70°. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 1.28–1.33 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 1.28–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ce3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ce3+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ce3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ce3+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ce3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2CrNi3(PO4)6 by Materials Project

Li4CrMn2Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.62 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one CrO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.28 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.14 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 CrO6 octahedra, corners with two MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr4+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr4+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr4+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4(BO3)4 by Materials Project

Li3Fe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second 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 2.01–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share 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 1.89–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one 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 1.92–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one 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 1.92–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share 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 1.89–2.14 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one 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 2.03–2.25 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.22 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.20 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.31 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.20 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.27 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.28 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two 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 1.35–1.41 Å. In the third 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 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the fifth 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 1.35–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the seventh 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 eighth 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In3CuSe6 by Materials Project

K2CuIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.53 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.62 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge13Sb13Te32 by Materials Project

Ge13Sb13Te32 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.77–3.50 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.32 Å. In the third Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share a cornercorner with one GeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–81°. There are a spread of Ge–Te bond distances ranging from 2.75–3.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.29 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ge–Te bond distances ranging from 2.83–3.32 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.33 Å. In the seventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ge–Te bond distances ranging from 2.73–3.42 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.36 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share edges with four GeTe6 octahedra, edges with seven SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. There are a spread of Ge–Te bond distances ranging from 2.93–3.12 Å. In the tenth Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Ge–Te bond distances ranging from 2.71–3.31 Å. In the eleventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, an edgeedge with one GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ge–Te bond distances ranging from 2.89–3.25 Å. In the twelfth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ge–Te bond distances ranging from 2.82–3.24 Å. In the thirteenth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ge–Te bond distances ranging from 2.82–3.34 Å. There are thirteen inequivalent Sb+0.92+ sites. In the first Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with two SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sb–Te bond distances ranging from 2.95–3.19 Å. In the second Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sb–Te bond distances ranging from 3.02–3.14 Å. In the third Sb+0.92+ site, Sb+0.92+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.79–3.57 Å. In the fourth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Sb–Te bond distances ranging from 2.90–3.38 Å. In the fifth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Sb–Te bond distances ranging from 2.82–3.52 Å. In the sixth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Sb–Te bond distances ranging from 2.88–3.35 Å. In the seventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Sb–Te bond distances ranging from 2.92–3.30 Å. In the eighth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sb–Te bond distances ranging from 2.84–3.55 Å. In the ninth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe5 square pyramids, edges with three GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the tenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.82–3.39 Å. In the eleventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two GeTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Sb–Te bond distances ranging from 2.85–3.47 Å. In the twelfth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. In the thirteenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.84–3.38 Å. There are thirty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ge4+ and two Sb+0.92+ atoms to form distorted TeGe3Sb2 square pyramids that share corners with two TeGe3Sb3 octahedra, corners with four TeGeSb4 square pyramids, an edgeedge with one TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedral tilt angles are 87°. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and three Sb+0.92+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and three Sb+0.92+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+0.92+ atoms to form distorted TeGeSb4 square pyramids that share corners with five TeGe2Sb3 square pyramids, edges with three TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. In the eighth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with six TeGeSb4 square pyramids, edges with three TeGe3Sb3 octahedra, and an edgeedge with one TeGe2Sb3 square pyramid. In the ninth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with four TeGe2Sb3 square pyramids, edges with two TeGe3Sb3 octahedra, and edges with four TeGeSb4 square pyramids. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the eleventh Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form TeGe2Sb3 square pyramids that share corners with four TeGe3Sb3 octahedra, corners with two TeGe2Sb3 square pyramids, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. In the twelfth Te2- site, Te2- is bonded to four Ge4+ and one Sb+0.92+ atom to form distorted TeGe4Sb square pyramids that share

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe2P2(CO7)2 by Materials Project

Na5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five 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 2.40–2.77 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 2.22–2.76 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 NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the fourth 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 NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.30–2.78 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 2.36–2.79 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two NaO7 pentagonal bipyramids and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, edges with two NaO7 pentagonal bipyramids, and faces with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.27 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 is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. 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 and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two NaO7 pentagonal bipyramids, and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–46°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe2P2(CO7)2 by Materials Project

Na5Fe2P2(CO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five 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 2.37–2.75 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 2.39–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.82 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.99 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ 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 faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.09–2.30 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 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. 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 and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–53°. 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 and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe2P2(CO7)2 by Materials Project

Na5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five 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 2.41–2.76 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.24–2.75 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 NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.31–2.81 Å. In the fourth 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 NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.31–2.83 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 2.36–2.79 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two NaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe+2.50+ site, Fe+2.50+ 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, edges with two NaO7 pentagonal bipyramids, and faces with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.27 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 is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 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, corners with three NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with three NaO7 pentagonal bipyramids, and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe2P2(CO7)2 by Materials Project

Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.38–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.28–2.72 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ 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 faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.29 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 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. 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 and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second 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 1.95–2.06 Å. In the third 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 FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth 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 1.91–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the sixth 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 1.95–2.06 Å. In the seventh 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 1.91–2.05 Å. In the eighth 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 1.91–2.04 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 seven 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, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.28 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, and edges with two FeO5 trigonal bipyramids. 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 2.02–2.25 Å. In the fourth 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 2.01–2.28 Å. In the fifth 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 2.01–2.27 Å. In the sixth 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 2.02–2.25 Å. In the seventh 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 2.01–2.24 Å. There are eight 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 is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. 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 is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth 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 sixth 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 seventh 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 eighth 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifth 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 sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twentieth 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 twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-third 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 twenty-fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.05 Å. There are twenty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.34 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the seventeenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eighteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the twentieth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twenty-first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the twenty-second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the twenty-third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the seventeenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atom

36 MATERIALS SCIENCE↗