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DOE OSTI2020

Materials Data on Tb3Ni7P5 by Materials Project

Tb3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.06 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.93–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.89–2.95 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are two shorter (2.89 Å) and four longer (2.94 Å) Tb–P bond lengths. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.94 Å) and four longer (2.95 Å) Tb–P bond lengths. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.93 Å) and four longer (2.95 Å) Tb–P bond lengths. In the seventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the eighth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the ninth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the tenth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the eleventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the twelfth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the sixth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.32 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.38 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.35 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the twentieth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the twenty-fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 Å) Ni–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the ninth P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the eleventh P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the thirteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fourteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.22 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.22 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.23 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.21 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.14 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.48 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and eleven Si atoms. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.88–3.27 Å. In the ninth Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.73 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.76 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.77 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.80 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.75 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.52 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.90 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighteenth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5FeOF5 by Materials Project

Li5FeOF5 is Caswellsilverite-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 2.02–2.33 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.09–2.15 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiOF5 octahedra, edges with three equivalent FeOF5 octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.04–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiOF5 octahedra, edges with three equivalent FeOF5 octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.04–2.16 Å. Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiOF5 octahedra and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.19 Å. O2- is bonded to five Li1+ and one Fe2+ atom to form OLi5Fe octahedra that share corners with six FLi5Fe octahedra and edges with twelve FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with six FLi5Fe octahedra, edges with three equivalent OLi5Fe octahedra, and edges with nine FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the third F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with six FLi5Fe octahedra, edges with three equivalent OLi5Fe octahedra, and edges with nine FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19V8(BO3)16 by Materials Project

Li19V8(BO3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the ninth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share edges with two VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the tenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the fourteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.48 Å. In the fifteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the sixteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with three VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are eight inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. In the second V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.04 Å. In the third V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. In the fourth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.81–2.01 Å. In the fifth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.21 Å. In the sixth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the seventh V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the eighth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.97–2.45 Å. There are sixteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the fourteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the third O site, O is bonded to two Li, one V, and one B atom to form distorted corner-sharing OLi2VB tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one B atom. In the fifth O site, O is bonded to three Li, one V, and one B atom to form a mixture of distorted edge and corner-sharing OLi3VB trigonal bipyramids. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi26Mo10O69 by Materials Project

Bi26Mo10O69 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo site, Mo is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.11 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fourth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the fifth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the sixth Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the seventh Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the ninth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the tenth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are twenty-six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.63 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.68 Å. In the third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.65 Å. In the fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.67 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.84 Å. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.78 Å. In the seventh Bi site, Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with three MoO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.72 Å. In the eighth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.72 Å. In the ninth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.71 Å. In the thirteenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.43 Å. In the fourteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.68 Å. In the fifteenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.40 Å. In the sixteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.62 Å. In the seventeenth Bi site, Bi is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the eighteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.68 Å. In the nineteenth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.57 Å. In the twentieth Bi site, Bi is bonded in a 6-coordinate geometry to three O atoms. There are two shorter (2.19 Å) and one longer (2.22 Å) Bi–O bond lengths. In the twenty-first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.52 Å. In the twenty-second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 Å. In the twenty-third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.54 Å. In the twenty-fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.60 Å. In the twenty-fifth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.70 Å. In the twenty-sixth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.81 Å. There are sixty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mo and three Bi atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo and one Bi atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Mo and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-ninth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the thirty-third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Mo and two Bi atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mo and two Bi atoms. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-ninth O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the fiftieth O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the fifty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the fifty-second O site, O is bonded in a water-like geometry to one Mo and one Bi atom. In the fifty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the fifty-fourth O site, O is bonded in a distorted water-like geometry to one Mo and one Bi atom. In the fifty-fifth O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the fifty-sixth O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the fifty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the fifty-eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the sixtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the sixty-second O site, O is bonded in a distorted bent 150 degrees geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.09 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.21 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.13 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.11 Å. In the ninth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.10 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.21 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.83 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.73 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.87 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.58 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.67 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.71 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.73–2.85 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 2-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.75 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.62 Å. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the sixteenth Si site, Si is bonded in a 10-coordinate geometry to four Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.49 Å. In the eighteenth Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12I by Materials Project

Mg16Al12I is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, six Al, and one I atom. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.11 Å. The Mg–I bond length is 3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.37 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.03 Å. The Mg–I bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.34 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.32 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and eight Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.43 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.14 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.12 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.31 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.36 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.93–3.35 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.91–3.00 Å. The Mg–I bond length is 3.08 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one I atom. All Al–Al bond lengths are 2.72 Å. The Al–I bond length is 3.15 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.77 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–I bond length is 3.40 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. The Al–I bond length is 3.38 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to eight Mg and three Al atoms. I is bonded in a 12-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.40 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.26 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.32 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.38 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.23 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.32 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one P5+ atom to form distorted corner-shar

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14U2Fe4S25O by Materials Project

Ba14U2Fe4S25O crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.59 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.56 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.48 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.49 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.60 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.16 Å. In the second U6+ site, U6+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.60 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.19 Å. In the third U6+ site, U6+ is bonded to five S2- and one O2- atom to form distorted corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.61 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.13 Å. In the fourth U6+ site, U6+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.61 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.27 Å) and two longer (2.40 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded to four Ba2+ and one Fe3+ atom to form distorted SBa4Fe trigonal bipyramids that share corners with two SBa4U2 octahedra, a cornercorner with one SBa4Fe trigonal bipyramid, and an edgeedge with one SBa4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the tenth S2- site, S2- is bonded to four Ba2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SBa4Fe trigonal bipyramids. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the thirteenth S2- site, S2- is bonded to four equivalent Ba2+ and two U6+ atoms to form distorted corner-sharing SBa4U2 octahedra. In the fourteenth S2- site, S2- is bonded to four equivalent Ba2+ and two U6+ atoms to form distorted corner-sharing SBa4U2 octahedra. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.29 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Pb atom. There are one shorter (3.07 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.02–3.10 Å. The Mg–Pb bond length is 3.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Pb atom. There are one shorter (3.06 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.15 Å. The Mg–Pb bond length is 3.59 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.08 Å. The Mg–Pb bond length is 3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.27 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.25 Å. The Mg–Pb bond length is 3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 Å. The Mg–Pb bond length is 3.15 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.20 Å. The Mg–Pb bond length is 3.15 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.48 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.17 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, five Al, and one Pb atom. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.24 Å. The Mg–Pb bond length is 3.19 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.25 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Mg, four Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 2.94–3.10 Å. The Mg–Pb bond length is 3.19 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. The Al–Pb bond length is 3.01 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. The Al–Pb bond length is 3.41 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are one shorter (2.68 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Pb bond length is 3.08 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.80 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.09 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.41 Å. Pb is bonded in a 10-coordinate geometry to eight Mg and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Fe4Bi5PbO18 by Materials Project

Sr4Fe4PbBi5O18 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.93–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.31 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PbO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–O bond distances ranging from 2.32–2.82 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent PbO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.17–2.75 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.15–2.81 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.14–2.81 Å. In the fourth Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.82 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.69–2.87 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi5 octahedra and edges with eight OSr4FePb octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSr4FeBi octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fourth O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form OSrBi5 octahedra that share corners with five OSrBi5 octahedra and edges with twelve OSrBi4Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Sr2+, one Pb2+, and four Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSrBi4Pb octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Nb2Cl5)4 by Materials Project

K(Nb2Cl5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.49 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.49 Å. In the third K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.48 Å. There are fourteen inequivalent Nb+2.38+ sites. In the first Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.70 Å. In the second Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the third Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the fourth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the fifth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.64 Å. In the sixth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.67 Å) Nb–Cl bond lengths. In the seventh Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the eighth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.70 Å. In the ninth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.70 Å. In the tenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the eleventh Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.81 Å. In the twelfth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.78 Å. In the thirteenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.67 Å. In the fourteenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.70 Å) Nb–Cl bond lengths. There are thirty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two Nb+2.38+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted linear geometry to two K1+ and two Nb+2.38+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Nb+2.38+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two K1+ and two equivalent Nb+2.38+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the thirtieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the thirty-first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9O8 by Materials Project

Ti9O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one TiO5 square pyramid, edges with two TiO6 octahedra, and edges with ten TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ti–O bond distances ranging from 2.07–2.17 Å. In the second Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.12–2.25 Å. In the third Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with three TiO6 octahedra, and edges with five TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.25 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TiO5 square pyramids, edges with three TiO6 octahedra, and edges with nine TiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 2.10–2.24 Å. In the fifth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.20 Å. In the sixth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.16–2.22 Å. In the seventh Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 2.17–2.26 Å. In the eighth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Ti–O bond distances ranging from 2.13–2.21 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TiO5 square pyramids, edges with five TiO6 octahedra, and edges with seven TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 2.08–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the third O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the fourth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. In the sixth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the seventh O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the ninth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

Zr4N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.16 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.33 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. The Zr–N bond length is 2.23 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing ZrN3O3 octahedra. There are a spread of Zr–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.17 Å) and two longer (2.26 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.11 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.14 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.29 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.22–2.42 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. In the eighth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.33 Å. In the ninth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the tenth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–N bond distances ranging from 2.18–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.32 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to one N3- and seven O2- atoms. The Zr–N bond length is 2.22 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.36 Å. In the twelfth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.19 Å) and one longer (2.29 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.14 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.32 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. The Zr–N bond length is 2.22 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.25 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing ZrN2O4 octahedra. There are one shorter (2.08 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.25 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with twelve OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with twelve OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, and edges with five OZr4 tetrahedra. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with seven OZr4 tetrahedra, corners with two NZr4 trigonal pyramids, edges with three OZr4 tetrahedra, and edges with two OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with nine OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with two OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, and edges with three OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, edges with three OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with five OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, edges with four OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with seven OZr4 tetrahedra, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with five OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with three OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al23B50 by Materials Project

Al23B50 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Al sites. In the first Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the second Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the third Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.42 Å. In the fourth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.47 Å. In the fifth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the sixth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the seventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.40 Å. In the eighth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.44 Å. In the ninth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.44 Å. In the tenth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.44 Å. In the eleventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.41 Å. In the twelfth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.35–2.41 Å. There are twenty-five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the sixth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. All B–B bond lengths are 1.73 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. Both B–B bond lengths are 1.73 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the eleventh B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.73 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the thirteenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.76 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fifteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the sixteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the seventeenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the eighteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the nineteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the twentieth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the twenty-first B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-second B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the twenty-third B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-fifth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al24Zn3O40 by Materials Project

Zn3Al24O40 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.94 Å) and one longer (2.00 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.90 Å) and three longer (1.92 Å) Zn–O bond length. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.95 Å) and three longer (1.97 Å) Zn–O bond length. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.78 Å) and one longer (1.91 Å) Al–O bond length. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.76 Å) and one longer (1.81 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the seventeenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.77 Å) and one longer (1.89 Å) Al–O bond length. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the nineteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the second O site, O is bonded to one Zn and three Al atoms to form distorted edge-sharing OAl3Zn tetrahedra. In the third O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Zn and two Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two OAl3Zn tetrahedra, edges with two OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two equivalent OAl3Zn tetrahedra, edges with two equivalent OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Zn and three Al atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca20Er10F69 by Materials Project

Ca20Er10F69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.89 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.81 Å. In the third Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.93 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.60 Å. In the fifth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.95 Å. In the sixth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.84 Å. In the seventh Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.91 Å. In the eighth Ca site, Ca is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.58 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.43 Å. In the tenth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.37 Å. In the eleventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.36 Å. There are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.22–3.00 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the fourth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. In the fifth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. There are thirty-five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the second F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fifth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the sixth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the seventh F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa3Er tetrahedra, and edges with four FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the tenth F site, F is bonded in a distorted bent 150 degrees geometry to two Er atoms. In the eleventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the twelfth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the thirteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the fifteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the sixteenth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the seventeenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the twenty-first F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-second F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the twenty-fourth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the twenty-fifth F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-sixth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-seventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twenty-eighth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the twenty-ninth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa2Er2 tetrahedra and edges with five FCa3Er tetrahedra. In the thirtieth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirty-first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the thirty-second F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa4 tetrahedra, and edges with four FCa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. In the thirty-third F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fifth F site, F is bonded to six Er atoms to form corner-sharing FEr6 octahedra.

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