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DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.58 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.54 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with four OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with four OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Y, and one Co atom. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the eighth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with three OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with two OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with thirteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with four OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with two OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.58–2.63 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.65–2.49 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.50 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.65–2.55 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.49 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.21 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.37 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.36 Å. In the fourth V4+ site, V4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.19 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–2.28 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.29 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.36 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.32 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.29–1.90 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.01 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.04 Å. In the fourth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.05 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.90 Å. In the sixth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.00 Å. In the seventh P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.01 Å. In the eighth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–1.92 Å. In the ninth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.06 Å. In the tenth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.04 Å. In the eleventh P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.01 Å. In the twelfth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.30–1.89 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one V4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Rb5Mo12(P3O17)4 by Materials Project

Cs3Rb5Mo12(P3O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fifth Rb site, Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.18–3.58 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the fourth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the fifth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the sixth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the seventh Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the eighth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. In the ninth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mo, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.21 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. There are one shorter (1.77 Å) and one longer (2.31 Å) O–Mo bond lengths. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. The O–Mo bond length is 2.01 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-third O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. The O–Mo bond length is 1.73 Å. In the thirty-sixth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.04 Å. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Mo, and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Mo atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. The O–Mo bond length is 1.74 Å. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-ninth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb2P5O18 by Materials Project

Li3Sb2P5O18 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 1.91–2.74 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one SbO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one SbO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two SbO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.52 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with five PO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.05–2.42 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.13 Å. In the fourth Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.06–2.38 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent SbO5 square pyramids, a cornercorner with one PO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent SbO5 square pyramids, a cornercorner with one PO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb3(PO4)4 by Materials Project

Li3Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the fifth 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 1.93–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.74 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. There are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.87 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.69 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.79 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.11–2.72 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.38 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.30 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.78 Å. In the ninth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–68°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 1-coordinat

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB10H9 by Materials Project

Rb(BH)7HB2BH crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight HB2 clusters, and four Rb(BH)7 clusters. In each HB2 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.32 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.32 Å. H+0.56+ is bonded in a water-like geometry to two B+0.60- atoms. In each Rb(BH)7 cluster, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H+0.56+ atoms. There are a spread of Rb–H bond distances ranging from 2.85–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven H+0.56+ atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.20 Å. There are fourteen inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.19 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fifth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the sixth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the seventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the eighth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the ninth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the tenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the eleventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the twelfth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the thirteenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fourteenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.19 Å. There are fourteen inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the second H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the third H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to two Rb1+ and one B+0.60- atom. In the fourth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the fifth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the sixth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the seventh H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the eighth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the ninth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the tenth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the eleventh H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the twelfth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the thirteenth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the fourteenth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu2H21(O5F4)2 by Materials Project

FeCu2H17(OF)8(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one FeCu2H17(OF)8 framework. In the FeCu2H17(OF)8 framework, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.71 Å. The Cu–F bond length is 2.05 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.73 Å. The Cu–F bond length is 2.04 Å. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.15 Å) and one longer (1.16 Å) H–F bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.40 Å. In the third Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 trigonal bipyramids that share corners with three DyO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Dy–O bond distances ranging from 2.06–2.24 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.37 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.58 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.91 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.63 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent DyO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Dy–O bond distances ranging from 2.17–2.40 Å. In the ninth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.52 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.73 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.73 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.85 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Dy–O bond distances ranging from 2.24–2.50 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.70 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent DyO6 octahedra, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and a cornercorner with one DyO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra and edges with three ODy3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with seven ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODy2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Y26O51 by Materials Project

Ce6Y26O51 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with three YO6 octahedra, and edges with six YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ce–O bond distances ranging from 2.20–2.54 Å. In the second Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share corners with three YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with six YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.46 Å. In the third Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with four YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ce–O bond distances ranging from 2.19–2.32 Å. In the fourth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with four YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ce–O bond distances ranging from 2.19–2.35 Å. In the fifth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with four YO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ce–O bond distances ranging from 2.18–2.35 Å. In the sixth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ce–O bond distances ranging from 2.21–2.35 Å. There are twenty-six inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. In the second Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with four YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Y–O bond distances ranging from 2.21–2.45 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two CeO6 octahedra, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the fourth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, corners with two YO7 pentagonal bipyramids, edges with three YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.24–2.36 Å. In the fifth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, corners with two YO7 pentagonal bipyramids, edges with four YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. In the sixth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with four YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the seventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with four YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with five YO6 octahedra, edges with three YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.37 Å. In the tenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with three YO6 octahedra, edges with two CeO6 octahedra, edges with three YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Y–O bond distances ranging from 2.24–2.50 Å. In the eleventh Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with four YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. In the twelfth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. In the thirteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Y–O bond distances ranging from 2.24–2.39 Å. In the fourteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with four YO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the fifteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, corners with two YO7 pentagonal bipyramids, edges with three YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.21–2.35 Å. In the sixteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Y–O bond distances ranging from 2.24–2.50 Å. In the seventeenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with six YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the eighteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. In the nineteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Y–O bond distances ranging from 2.25–2.56 Å. In the twentieth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with four YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.20–2.37 Å. In the twenty-first Y si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Mg–O bond distances ranging from 1.88–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mg–O bond distances ranging from 1.90–1.96 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Mg–O bond distances ranging from 1.92–2.03 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.93 Å) and one longer (2.08 Å) Mg–O bond lengths. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.76 Å) and one longer (1.86 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.76 Å) and three longer (1.90 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.98 Å) Al–O bond length. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.83 Å) and three longer (2.02 Å) Al–O bond length. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.78–1.85 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share a cornercorner with one OMgAl3 tetrahedra, corners with three OMgAl3 trigonal pyramids, and an edgeedge with one OAl4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with four OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two equivalent OAl4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form OMgAl3 tetrahedra that share corners with three OMgAl3 trigonal pyramids and edges with three OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with three OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn9(P2O7)8 by Materials Project

Li5Mn9(P2O7)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to three O atoms. There are one shorter (1.93 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the fourth Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–80°. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. There are nine inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the second Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.91–2.47 Å. In the third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.94–2.46 Å. In the fourth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.89–2.56 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.53 Å. In the sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.89–2.48 Å. In the seventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.93–2.46 Å. In the eighth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.91–2.47 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Mn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Mn, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the twenty-sixth O site, O is bonded in a water-like geometry to one Mn and one P atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirty-first O site, O is bonded in a water-like geometry to one Mn and one P atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPO3 by Materials Project

LiPO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with four LiO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 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 PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with four LiO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8B5N10F by Materials Project

Ba8(BN2)5F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.10 Å. The Ba–F bond length is 2.71 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.23 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.15 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.81–2.88 Å. There are one shorter (2.71 Å) and one longer (2.78 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.82–2.85 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Ba–F bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.86–2.95 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing BaN5F octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ba–N bond distances ranging from 2.82–2.97 Å. The Ba–F bond length is 2.69 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form BaN5F octahedra that share a cornercorner with one BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–N bond distances ranging from 2.82–2.91 Å. The Ba–F bond length is 2.71 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.11 Å. The Ba–F bond length is 2.69 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.24 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.03 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the fifth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the sixth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the seventh B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the eighth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the ninth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the tenth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eleventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twelfth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the sixteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventeenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the twentieth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Al(OH)3 sheets oriented in the (0, 0, 1) direction. In one of the Al(OH)3 sheets, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In one of the Al(OH)3 sheets, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.96 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.01 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.12 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the nineteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al19Ni5 by Materials Project

Al19Ni5Y3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.11–3.35 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.34 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.41 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.43 Å. In the sixth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.41 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.78 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. In the tenth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. There are thirty-eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. The Al–Al bond length is 3.16 Å. In the seventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.20 Å. In the ninth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.90 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.17 Å. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the thirteenth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.09 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the sixteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.78 Å. In the eighteenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are two shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.69 Å. In the twenty-second Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.76 Å. In the twenty-fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. The Al–Al bond length is 2.88 Å. In the twenty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. The Al–Al bond length is 3.05 Å. In the twenty-sixth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. The Al–Al bond length is 3.18 Å. In the twenty-eighth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.83 Å. In the twenty-ninth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the thirtieth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-third Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the thirty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. In the thirty-sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-eighth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo(CO)4 by Materials Project

KCo(CO)4 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 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.14 Å. In the third K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. In the fourth K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. There are four inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There are a spread of Co–C bond distances ranging from 1.73–1.75 Å. In the second Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. In the third Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. In the fourth Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. There are sixteen inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the sixth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the tenth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the eleventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the thirteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the fifteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the sixteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Br13 by Materials Project

Sm6Br13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm+2.17+ sites. In the first Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.32 Å. In the second Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.90–3.18 Å. In the third Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. In the fourth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the fifth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the sixth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the seventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.30 Å. In the eighth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.19 Å. In the ninth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the tenth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the eleventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the twelfth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the fourth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eleventh Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the nineteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twentieth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the twenty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the twenty-sixth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra.

36 MATERIALS SCIENCE↗