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DOE OSTI2020

Materials Data on Na2TiFe(PO4)3 by Materials Project

Na2FeTi(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.93 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.18 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to three Na1+, one Fe3+, and one P5+ atom to form distorted corner-sharing ONa3FeP trigonal bipyramids. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ti13O30 by Materials Project

Ba4Ti13O30 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to one Ba2+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing OBaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ti3(ClO4)2 by Materials Project

Nd2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Nb4O12F by Materials Project

K5(NbO3)4F is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. The K–F bond length is 2.74 Å. In the second K1+ site, K1+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing KO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and two longer (2.72 Å) K–O bond lengths. Both K–F bond lengths are 2.59 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.68–3.34 Å. The K–F bond length is 2.73 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.49 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Nb5+ atoms. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2CuF3 by Materials Project

CuTl2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–F bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.82 Å. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.33–2.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.48–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.49–3.26 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu1+ and two Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a distorted square co-planar geometry to four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo3Se4 by Materials Project

MgMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.60–3.26 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 octahedra that share corners with eight MoSe5 square pyramids, edges with four MoSe5 square pyramids, and faces with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–3.15 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one MgSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MgSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.88 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MgSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Mo–Se bond distances ranging from 2.58–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MgSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–Se bond distances ranging from 2.58–2.75 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MgSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.86 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one MgSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.59–2.77 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mg2+ and three Mo2+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mg2+ and four Mo2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mg2+ and four Mo2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo2+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mg2+ and four Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CuS4 by Materials Project

CuTi2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–S bond distances ranging from 2.40–2.60 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–S bond distances ranging from 2.41–2.54 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–S bond distances ranging from 2.41–2.54 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–S bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four TiS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–S bond distances ranging from 2.33–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four TiS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–S bond distances ranging from 2.33–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(SiO5)2 by Materials Project

Mn5(SiO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Mn–O bond distances ranging from 2.09–2.42 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are two shorter (2.15 Å) and four longer (2.30 Å) Mn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YSbO7 by Materials Project

K2YSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.79 Å) and four longer (3.17 Å) K–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Mn3Zn4(SiO6)4 by Materials Project

Mg5Mn3Zn4(SiO6)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.32 Å. There are three inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.18 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. In the third Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Mn+4.67+ atom. In the second O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two Mn+4.67+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HoSbO7 by Materials Project

K2HoSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.63–3.07 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent HoO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. Ho is bonded to six O atoms to form HoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ho–O bond distances ranging from 2.23–2.26 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent HoO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.96 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Ho, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Ho, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ho atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ErSbO7 by Materials Project

K2ErSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent ErO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.77 Å) and four longer (3.16 Å) K–O bond lengths. Er is bonded to six O atoms to form ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–50°. There are two shorter (2.21 Å) and four longer (2.25 Å) Er–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent ErO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuSbO7 by Materials Project

K2LuSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent LuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.74 Å) and four longer (3.14 Å) K–O bond lengths. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–49°. There are two shorter (2.18 Å) and four longer (2.21 Å) Lu–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent LuO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Cu2S13 by Materials Project

U6Cu2S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–2.89 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.69–2.91 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.75–2.88 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.18–2.24 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to six U4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(PO4)3 by Materials Project

Li3Fe2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.06–2.66 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 2.14–2.34 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.10 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 equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom.

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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.59 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 2.03–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids 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 1.92–2.07 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, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.15 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 and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share 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 1.92–2.09 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent 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 1.96–2.24 Å. In the sixth 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 trigonal pyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent 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 1.99–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.09 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 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. 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 1.35–1.42 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 1.37–1.41 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 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar 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 to one Li1+, two Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. 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 4-coordinate geometry to one Li1+, 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 distorted tetrahedral geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the tenth 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 eleventh O2- site, O2- is bonded in a 3-coordinate 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 distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one 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 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Fe3O5)5 by Materials Project

Ca3Fe15O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six FeO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. There are sixteen inequivalent Fe+2.93+ sites. In the first Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the second Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the third Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the fifth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Fe–O bond lengths. In the sixth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the seventh Fe+2.93+ site, Fe+2.93+ is bonded to four O2- 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 1.90–1.97 Å. In the eighth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the ninth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the tenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. In the eleventh Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the twelfth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Fe+2.93+ site, Fe+2.93+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.50 Å. In the fifteenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.36 Å. In the sixteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 tetrahedra that share corners with three equivalent OCaFe3 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, and corners with three OCaFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the eighth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 trigonal pyramids that share a cornercorner with one OCaFe3 tetrahedra, corners with eight OFe4 trigonal pyramids, and edges with two OCaFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OFe4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe3 trigonal bipyramids, corners with four OFe4 trigonal pyramids, and edges with three OCa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six OCaFe3 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to five Fe+2.93+ atoms to form OFe5 trigonal bipyramids that share corners with six equivalent OCaFe3 tetrahedra and corners with two equivalent OFe4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(PO4)4 by Materials Project

LiFe4(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 2.04–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. 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 LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom.

36 MATERIALS SCIENCE↗