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DOE OSTI2020

Materials Data on Li11(NiO2)12 by Materials Project

Li11(NiO2)12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.06 Å) and four longer (2.10 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are four inequivalent Ni+3.08+ sites. In the first Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 2.02–2.07 Å. In the second Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.86–2.01 Å. In the third Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. In the fourth Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, edges with nine OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2Ni3 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with ten OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with ten OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with ten OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.08+ atoms to form OLi2Ni3 square pyramids that share corners with five OLi3Ni3 octahedra, corners with four equivalent OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.08+ atoms to form OLi2Ni3 square pyramids that share corners with five OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ce2Se3)4 by Materials Project

Ca(Ce2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.19 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the fourth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.16 Å. In the fifth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the sixth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the seventh Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the eighth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Ce atoms to form distorted SeCaCe5 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the sixth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Ce atoms to form distorted SeCe6 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pb4F17 by Materials Project

Y3Pb4F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.36 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.36 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.49 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.89 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.89 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.78 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.97 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–3.15 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.68–2.80 Å. In the second F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form distorted FPb4F tetrahedra that share corners with ten FY2Pb2 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the fourth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FY2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the sixth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the ninth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FY2Pb2 tetrahedra. In the tenth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FYPb3 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FYPb3F tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FPb4F tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the nineteenth F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the twentieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3 tetrahedra, and faces with three FPb4F tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-sixth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra. In the twenty-seventh F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FYPb3F tetrahedra. In the twenty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Y3+ and two Pb2+ atoms. In the thirtieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-first F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3 tetrahedra and edges with five FYPb3F tetrahedra. In the thirty-second F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing FY2Pb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form FPb4F tetrahedra that share corners with ten FYPb3 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-fourth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga23N5O27 by Materials Project

Ga23N5O27 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form distorted GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. The Ga–N bond length is 2.00 Å. There are a spread of Ga–O bond distances ranging from 1.90–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.10 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. The Ga–N bond length is 1.89 Å. There are a spread of Ga–O bond distances ranging from 1.96–2.00 Å. In the ninth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.10 Å. In the tenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. Both Ga–N bond lengths are 1.97 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.14 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Ga–O bond distances ranging from 1.86–1.95 Å. In the twelfth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.07 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ga–O bond distances ranging from 1.91–1.94 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.95 Å) and one longer (1.96 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.08–2.12 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.95 Å. There are two shorter (2.05 Å) and three longer (2.06 Å) Ga–O bond lengths. In the sixteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 1.99–2.11 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. The Ga–N bond length is 1.88 Å. There is two shorter (1.92 Å) and one longer (1.93 Å) Ga–O bond length. In the eighteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.08 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.07–2.11 Å. In the twentieth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. Both Ga–N bond lengths are 1.89 Å. There is one shorter (1.93 Å) and one longer (1.99 Å) Ga–O bond length. In the twenty-second Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.07 Å. In the twenty-third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. The Ga–N bond length is 1.92 Å. There are a spread of Ga–O bond distances ranging from 1.85–1.98 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with two equivalent NGa4 tetrahedra and corners with two OGa4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 tetrahedra that share corners with two equivalent NGa4 trigonal pyramids and corners with two OGa4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the thirteenth O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twentieth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ga3+ atoms to form distorted edge-sharing OGa4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

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 Na7In3Se8 by Materials Project

Na7In3Se8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with six NaSe6 octahedra, edges with three InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Na–Se bond distances ranging from 2.88–3.54 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, corners with two equivalent NaSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with six NaSe6 octahedra, edges with three InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Na–Se bond distances ranging from 2.88–3.65 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, corners with two equivalent NaSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with six NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with two InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. There are a spread of Na–Se bond distances ranging from 2.93–3.61 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with seven NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with six NaSe6 octahedra, an edgeedge with one InSe4 tetrahedra, edges with two equivalent NaSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Na–Se bond distances ranging from 2.96–3.49 Å. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with ten NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with three InSe4 tetrahedra, edges with two NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with three InSe4 tetrahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Na–Se bond distances ranging from 2.89–3.27 Å. In the sixth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with ten NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with three InSe4 tetrahedra, edges with two NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with three InSe4 tetrahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Na–Se bond distances ranging from 2.90–3.38 Å. In the seventh Na1+ site, Na1+ is bonded to four Se2- atoms to form NaSe4 tetrahedra that share corners with eight NaSe6 octahedra, corners with two InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–77°. There are a spread of Na–Se bond distances ranging from 2.89–2.94 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, corners with two InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one NaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, a cornercorner with one InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, a cornercorner with one InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–69°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent In3+ atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one SeNa5In pentagonal pyramid and edges with three SeNa4In2 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded to four Na1+ and two equivalent In3+ atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one SeNa5In pentagonal pyramid and edges with three SeNa4In2 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SeNa5In pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti2AgS5O7 by Materials Project

La5Ti2AgS5O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to two equivalent S2- and three O2- atoms. Both La–S bond lengths are 2.91 Å. There are one shorter (2.41 Å) and two longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 3.06–3.10 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. There are a spread of La–O bond distances ranging from 2.48–2.64 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. Both La–S bond lengths are 3.08 Å. There are a spread of La–O bond distances ranging from 2.34–2.58 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.02–3.08 Å. There are a spread of La–O bond distances ranging from 2.52–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.36 Å) and one longer (2.72 Å) Ti–S bond lengths. There is one shorter (1.88 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted TiSO5 trigonal bipyramids that share corners with two equivalent TiSO5 trigonal bipyramids and a cornercorner with one AgS4 trigonal pyramid. The Ti–S bond length is 2.90 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.01 Å. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share a cornercorner with one TiSO5 trigonal bipyramid and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.49–2.65 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four La3+, one Ti4+, and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form distorted corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu4(PO4)3 by Materials Project

KCu4(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.33 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.27 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8CrTe13Cl by Materials Project

Tb8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.14–3.22 Å. The Tb–Cl bond length is 2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.47 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.16–3.30 Å. The Tb–Cl bond length is 3.17 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Tb–Te bond distances ranging from 3.21–3.28 Å. Both Tb–Cl bond lengths are 2.82 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven Te2- atoms to form distorted TbTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent TbTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–Te bond distances ranging from 3.08–3.17 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.53 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.15–3.59 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent TbTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.70–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cr3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.54 Å. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form distorted TeTb5 trigonal bipyramids that share corners with two equivalent TeTb4Cr trigonal bipyramids and edges with five TeTb5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded to four Tb3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing TeTb4Cr trigonal bipyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two equivalent Cr3+ atoms to form distorted TeTb3Cr2 trigonal bipyramids that share corners with two equivalent TeTb3Cr2 trigonal bipyramids and edges with four TeTb5 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. Cl1- is bonded in a 4-coordinate geometry to four Tb3+ and six Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17Mo4 by Materials Project

Al17Mo4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.90 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.91 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. There are two shorter (2.71 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.71 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the eleventh Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.86 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.67 Å) and one longer (2.83 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. The Al–Al bond length is 2.80 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa5(WN3)2 by Materials Project

CsNa5(WN3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.13–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (3.06 Å) and one longer (3.27 Å) Cs–N bond lengths. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.55–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–3.12 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.74 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–2.55 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.82 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.94 Å. In the tenth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.47–2.51 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO5 trigonal bipyramids and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.34 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and edges with three FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the ninth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.85–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO5 trigonal bipyramids and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the eleventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the twelfth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Fe–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–O bond distances ranging from 1.88–2.24 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.60 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to two Fe3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Cd4Bi7)2 by Materials Project

Ba11(Cd4Bi7)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.17 Å. In the second Ba site, Ba is bonded to two equivalent Cd and six Bi atoms to form distorted BaCd2Bi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra and faces with three BaCd2Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (4.06 Å) and one longer (4.10 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.50–3.78 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.02 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to five Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–4.20 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.05 Å. There are a spread of Ba–Bi bond distances ranging from 3.68–3.86 Å. In the sixth Ba site, Ba is bonded to four Cd and six Bi atoms to form a mixture of distorted face and corner-sharing BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Cd bond distances ranging from 4.10–4.13 Å. There are a spread of Ba–Bi bond distances ranging from 3.61–3.70 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.17 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–3.84 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.04 Å. In the tenth Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Bi bond distances ranging from 3.49–3.77 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.06 Å. There are a spread of Ba–Bi bond distances ranging from 3.71–3.87 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.17 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.15 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.19 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.10 Å. In the fifth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.17 Å. In the sixth Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.16 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.03–3.16 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.11 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. The Bi–Bi bond length is 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the thirteenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the fourteenth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(GaS2)2 by Materials Project

MnGa2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.66 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.74 Å. In the third Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.56–2.67 Å. In the fourth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.61 Å. In the fifth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.51–2.62 Å. In the sixth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.72 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 three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Mn2+ and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Mn2+ and two Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifteenth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Ga3+ atoms. In the seventeenth S2- site, S2- is bonded in a trigonal planar geometry to one Mn2+ and two Ga3+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the nineteenth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Ga3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Ga3+ atoms. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4C5Cl2 by Materials Project

La4C5Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three equivalent CLa5C octahedra, edges with two equivalent LaC5Cl3 hexagonal bipyramids, and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–105°. There are a spread of La–C bond distances ranging from 2.47–2.76 Å. There are two shorter (3.02 Å) and one longer (3.14 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.82 Å. Both La–Cl bond lengths are 3.00 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.88 Å. The La–Cl bond length is 3.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.75 Å. There are two shorter (3.03 Å) and one longer (3.16 Å) La–Cl bond lengths. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.32 Å. In the second C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with three equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.32 Å. In the third C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. In the fourth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaS2)2 by Materials Project

MgGa2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.71 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.61 Å. In the third Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.61 Å. In the fourth Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.70 Å. In the fifth Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.55–2.73 Å. In the sixth Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.73 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 three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.20–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ga–S bond distances ranging from 2.25–2.38 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.20–2.36 Å. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ga–S bond distances ranging from 2.24–2.38 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Ga–S bond distances ranging from 2.24–2.38 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.21–2.36 Å. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.21–2.36 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ga–S bond distances ranging from 2.25–2.38 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Mg2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the tenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the eleventh S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the fifteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the sixteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the seventeenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the nineteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the twentieth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the twenty-second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu4(PO4)3 by Materials Project

LiCu4(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.30–2.86 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Se19 by Materials Project

Nd10Se19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.16 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.15 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.22 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.16 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.04–3.20 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.02–3.21 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.02–3.20 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.03–3.20 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.14 Å. There are nineteen inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded in a 7-coordinate geometry to four Nd3+ and one Se+1.58- atom. The Se–Se bond length is 2.73 Å. In the second Se+1.58- site, Se+1.58- is bonded in a 7-coordinate geometry to four Nd3+ and one Se+1.58- atom. The Se–Se bond length is 2.71 Å. In the third Se+1.58- site, Se+1.58- is bonded in a 8-coordinate geometry to four Nd3+ and four Se+1.58- atoms. There are a spread of Se–Se bond distances ranging from 2.86–3.10 Å. In the fourth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 8-coordinate geometry to four Nd3+ and four Se+1.58- atoms. There are a spread of Se–Se bond distances ranging from 2.84–3.11 Å. In the seventh Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the eighth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the ninth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the tenth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Nd3+ and one Se+1.58- atom. In the eleventh Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the twelfth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Nd3+ and one Se+1.58- atom. In the thirteenth Se+1.58- site, Se+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and two Se+1.58- atoms. The Se–Se bond length is 2.51 Å. In the fourteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the fifteenth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the sixteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the seventeenth Se+1.58- site, Se+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and two Se+1.58- atoms. The Se–Se bond length is 2.51 Å. In the eighteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the nineteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗