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DOE OSTI2020

Materials Data on K3Ba7Ti10(O9F)3 by Materials Project

K3Ba7Ti10(O9F)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight TiO5F octahedra. There are four shorter (2.87 Å) and four longer (2.89 Å) K–O bond lengths. All K–F bond lengths are 2.82 Å. In the second K1+ site, K1+ is bonded to eight O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO8F4 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five KO8F4 cuboctahedra, and faces with eight TiO5F octahedra. There are four shorter (2.84 Å) and four longer (2.91 Å) K–O bond lengths. All K–F bond lengths are 2.82 Å. In the third K1+ site, K1+ is bonded to eight O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO8F4 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five KO8F4 cuboctahedra, and faces with eight TiO4F2 octahedra. There are four shorter (2.83 Å) and four longer (2.92 Å) K–O bond lengths. All K–F bond lengths are 2.82 Å. There are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one KO8F4 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one KO8F4 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO8F4 cuboctahedra, faces with two KO8F4 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TiO5F octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.84 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 2.00–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.14 Å. In the seventh Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.96 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.13 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.96 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.12 Å. In the ninth Ti4+ site, Ti4+ is bonded to four equivalent O2- and two F1- atoms to form TiO4F2 octahedra that share corners with six TiO5F octahedra and faces with eight KO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.00 Å. Both Ti–F bond lengths are 2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO4F2 octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is one shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.15 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Ti4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.97 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mg–O bond distances ranging from 1.96–1.99 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.09 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.09 Å) Mg–O bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are eighteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.89–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ga–O bond distances ranging from 1.90–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is two shorter (1.87 Å) and two longer (1.91 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.08 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.08 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the fifteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the eighteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form distorted OMgGa3 trigonal pyramids that share corners with three OMgGa3 trigonal pyramids and edges with three OGa4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form distorted edge-sharing OMgGa3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2TiO5 by Materials Project

Tb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.74 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.14–2.54 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.73 Å. In the fourth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Tb–O bond distances ranging from 2.27–2.48 Å. In the fifth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tb–O bond distances ranging from 2.13–2.35 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.73 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.74 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.48 Å. In the ninth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TiO5 trigonal bipyramids, corners with two equivalent TiO4 trigonal pyramids, an edgeedge with one TbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.64 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.66 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.16–2.63 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.43 Å. In the fourteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.59 Å. In the fifteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.96 Å. In the sixteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.63 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TbO7 pentagonal bipyramid and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 trigonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–1.91 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.53 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 TbO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, a cornercorner with one TiO4 trigonal pyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–76°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.32 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TbO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti trigonal pyramids that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with three OTb3Ti tetrahedra, corners with two equivalent OTb3Ti trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with five OTb4 tetrahedra, edges with two OTb3Ti tetrahedra, and an edgeedge with one OTb3Ti trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and an edgeedge with one OTb3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with two OTb2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tb3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with four OTb2Ti2 tetrahedra and edges with two OTb3Ti tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb2Ti2 tetrahedra and edges with two OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with two OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with eight OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Tb3+ and one Ti4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with three OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are three shorter (2.13 Å) and one longer (2.22 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.24 Å) and three longer (2.32 Å) Cd–O bond lengths. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are three shorter (2.14 Å) and one longer (2.16 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.26 Å) and three longer (2.31 Å) Cd–O bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.13 Å) and three longer (2.16 Å) Cd–O bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.18 Å) and one longer (2.22 Å) Cd–O bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.15 Å) and three longer (2.17 Å) Cd–O bond lengths. In the ninth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.16 Å) and three longer (2.17 Å) Cd–O bond lengths. In the tenth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.16 Å) and one longer (2.18 Å) Cd–O bond lengths. In the twelfth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are three shorter (2.17 Å) and one longer (2.24 Å) Cd–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.93 Å) and one longer (1.98 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CdO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two CdO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.22 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There is one shorter (1.93 Å) and three longer (1.97 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with five CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.30 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with four CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.12 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form distorted OCd2Ga2 trigonal pyramids that share corners with four equivalent OCdGa3 tetrahedra, corners with three OCdGa3 trigonal pyramids, and edges with three OCd2Ga2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with nine OCdGa3 tetrahedra and edges with three equivalent OCd2Ga2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form OCdGa3 tetrahedra that share corners with six OCdGa3 tetrahedra, corners with six OCd2Ga2 trigonal pyramids, and edges with two equivalent OCdGa3 tetrahedra. In the eighth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with three equivalent OCdGa3 tetrahedra, corners with three equivalent OCd2Ga2 trigonal pyramids, and edges with three equivalent OCdGa3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing OCdGa3 tetrahedra.

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 55–67°. There are a spread of Mg–O bond distances ranging from 1.90–2.00 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 is one shorter (1.92 Å) and three longer (1.96 Å) Mg–O bond length. 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 57–62°. There is three shorter (1.93 Å) and one longer (1.99 Å) Mg–O bond length. 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 55–60°. There is one shorter (1.90 Å) and three longer (1.93 Å) Mg–O bond length. 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 51–64°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Al–O bond distances ranging from 1.75–1.92 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 1.80–2.13 Å. In the fourth 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 1.81–2.06 Å. In the fifth 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 sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventh 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 1.85–2.03 Å. In the eighth 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 1.88–1.97 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 1.89–2.03 Å. In the tenth 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 (1.89 Å) and three longer (1.96 Å) Al–O bond length. 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 54–62°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. In the twelfth 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 1.89–2.03 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the fourteenth 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 are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.82 Å) and three longer (1.86 Å) Al–O bond length. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.86 Å) and three longer (2.03 Å) Al–O bond length. 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 trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.69 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.61 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.67 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. There are nine inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the second Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.44 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.56 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.54 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. In the eighth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–O bond distances ranging from 2.05–2.35 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHfSc3 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHf2Sc2 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHf2Sc2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with four OHf2Sc2 tetrahedra, corners with two equivalent OHf2Sc2 trigonal pyramids, and edges with four OHfSc3 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the thirty-third O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Y18O55 by Materials Project

Ce14Y18O55 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–O bond distances ranging from 2.22–2.48 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ce–O bond distances ranging from 2.24–2.44 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ce–O bond distances ranging from 2.27–2.47 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.59 Å. In the seventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.42 Å. In the eighth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.37 Å. In the tenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.70 Å. In the eleventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.45 Å. In the twelfth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. In the thirteenth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.23–2.40 Å. In the fourteenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ce–O bond distances ranging from 2.22–2.35 Å. There are eighteen inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Y–O bond distances ranging from 2.22–2.41 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–O bond distances ranging from 2.27–2.58 Å. In the fourth 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 CeO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one CeO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, 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 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the seventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with two YO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Y–O bond distances ranging from 2.23–2.34 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.27–2.44 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one CeO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–O bond distances ranging from 2.25–2.42 Å. In the eleventh Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.55 Å. In the twelfth 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, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the thirteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.24–2.37 Å. In the fourteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the sixteenth 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 CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, 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 53–55°. There are a spread of Y–O bond distances ra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La21Zn2(Cu5O24)2 by Materials Project

Sr3La21Zn2(Cu5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. There are twenty-one inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.14 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.24 Å. In the third La site, La is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.27 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.26–3.27 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.28–3.18 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.20 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.20 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. In the thirteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.12 Å. In the fourteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.16 Å. In the fifteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.21 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the eighteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the nineteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the twentieth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.30–3.26 Å. In the twenty-first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.19 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Cu–O bond distances ranging from 1.89–2.51 Å. In the second Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. In the fourth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.51 Å. In the fifth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the sixth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the seventh Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the eighth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. In the ninth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. In the tenth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Zn–O bond distances ranging from 1.98–2.44 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the third O site, O is bonded in a 2-coordinate geometry to five La and one Cu atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fifth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the sixth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to five La and one Zn atom. In the eighth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the ninth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eleventh O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twelfth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fourteenth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to one Sr, four La, and one Cu atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eighteenth O site, O is bonded in a 5-coordinate geometry to five La and one Zn atom. In the nineteenth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twentieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twenty-first O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to five La and one Cu atom. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and one Cu atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the twenty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-ninth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirtieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the thirty-second O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the thirty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fifth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-sixth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-ninth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the fortieth O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the forty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn(SO4)2 by Materials Project

LiMn(SO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four MnO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O7 by Materials Project

V3O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.00 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.06 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the fifth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the seventh V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.76–2.05 Å. In the eighth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the ninth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the tenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the eleventh V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the twelfth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the thirteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the fourteenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the fifteenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the sixteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the seventeenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.76–2.05 Å. In the eighteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlF5 by Materials Project

Sm8Al7F40Al crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one aluminum molecule and one Sm8Al7F40 framework. In the Sm8Al7F40 framework, there are eight inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.33–2.54 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.22–2.67 Å. In the third Sm2+ site, Sm2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.39 Å. In the fourth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sm–F bond distances ranging from 2.23–2.39 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.24–2.69 Å. In the sixth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.23–2.59 Å. In the seventh Sm2+ site, Sm2+ is bonded to seven F1- atoms to form distorted SmF7 pentagonal bipyramids that share corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Sm–F bond distances ranging from 2.27–2.45 Å. In the eighth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.66 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Al–F bond distances ranging from 1.79–2.09 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and an edgeedge with one AlF5 square pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–F bond distances ranging from 1.76–1.94 Å. In the third Al3+ site, Al3+ is bonded to five F1- atoms to form edge-sharing AlF5 square pyramids. There are a spread of Al–F bond distances ranging from 1.80–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to six F1- atoms to form distorted AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–F bond distances ranging from 1.76–2.15 Å. In the seventh Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–F bond distances ranging from 1.78–1.89 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Sm2+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sm2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Sm2+ and two Al3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Sm2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-first F1- site, F1- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sm2+ and one Al3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sm2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the fortieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4(BiO2)9 by Materials Project

Mg4(BiO2)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.03 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.03 Å. In the third Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.77 Å. There are nine inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.37 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.30 Å. In the third Bi+3.11+ site, Bi+3.11+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.49 Å. In the fourth Bi+3.11+ site, Bi+3.11+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 tetrahedra, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.85 Å. In the fifth Bi+3.11+ site, Bi+3.11+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.65 Å. In the sixth Bi+3.11+ site, Bi+3.11+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the seventh Bi+3.11+ site, Bi+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the eighth Bi+3.11+ site, Bi+3.11+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.38 Å. In the ninth Bi+3.11+ site, Bi+3.11+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 tetrahedra, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.66 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Bi+3.11+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Bi+3.11+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.11+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Bi+3.11+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.11+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Bi+3.11+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Bi+3.11+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Bi+3.11+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.11+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi+3.11+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Bi+3.11+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Bi+3.11+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi+3.11+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Bi+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiO3 by Materials Project

Li2TiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.24 Å. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the second Li1+ site, Li1+ is bonded to two Ti4+ and six O2- atoms to form distorted LiTi2O6 hexagonal bipyramids that share corners with four equivalent TiLi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are one shorter (2.25 Å) and one longer (2.26 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.09–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.22 Å. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.10 Å) and one longer (2.20 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. In the fifth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.15 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.23 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.08 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.14 Å) and one longer (2.24 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.34 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share edges with two equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.39 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.28 Å. In the seventh Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share corners with four equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.96–2.37 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbO3 by Materials Project

AgSbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.50 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.53 Å. In the third Ag1+ site, Ag1+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.28 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.97 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.62 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.91 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.48 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. In the ninth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.21 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.47 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.49 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.72 Å. There are twelve inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the ninth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the tenth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the eleventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the twelfth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Ag1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ag1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded to two Ag1+ and two Sb5+ atoms to form distorted corner-sharing OAg2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two Sb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two Sb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two Sb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Ag1+ and two Sb5+ atoms to form distorted corner-sharing OAg2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2MoO8 by Materials Project

U2MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.57 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the fourth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.04–2.57 Å. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the sixth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.57 Å. In the seventh U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the eighth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.56 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U11Se20 by Materials Project

U11Se20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.21 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.17 Å. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.24 Å. In the sixth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the seventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the eighth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the ninth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.16 Å. In the tenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. In the eleventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twelfth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the thirteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the fifteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.23 Å. In the sixteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the seventeenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.17 Å. In the eighteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the nineteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.25 Å. In the twentieth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the twenty-first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twenty-second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. There are forty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the fifth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the tenth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the sixteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the seventeenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the nineteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-seventh Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the twenty-eighth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the twenty-ninth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-fourth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-seventh Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-eighth Se2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3GaS6 by Materials Project

Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.28 Å) and three longer (2.54 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Cr–S bond lengths. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the thirteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the fourteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the sixteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the seventeenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.40 Å. In the eighteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the nineteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the twentieth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.41 Å) Cr–S bond lengths. In the twenty-first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.51 Å. In the twenty-second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the twenty-third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the twenty-fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. In the twenty-fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.34 Å) and three longer (2.49 Å) Cr–S bond lengths. In the twenty-sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.50 Å. In the twenty-seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ga–S bond distances ranging from 2.32–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.29 Å) and three longer (2.34 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–S bond distances ranging from 2.31–2.34 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.30 Å) and three longer (2.34 Å) Ga–S bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.31 Å) and one longer (2.36 Å) Ga–S bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–S bond distances ranging from 2.31–2.36 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the second S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form distorted corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fourth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the seventh S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the eighth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the tenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twelfth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the thirteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twentieth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the twenty-first S2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb8O24 by Materials Project

Li7Nb8O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.36 Å. In the third Li site, Li is bonded in a distorted trigonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.36 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Li and two Nb atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the nineteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a trigonal pyramidal geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms.

36 MATERIALS SCIENCE↗