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Materials Data on HfMg30BO31 by Materials Project

Mg30HfBO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent BO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one HfO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one BO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one BO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one BO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent BO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Hf–O bond distances ranging from 2.03–2.27 Å. B is bonded to six O atoms to form distorted BO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of B–O bond distances ranging from 2.26–2.28 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OHfMg4B square pyramids. The corner-sharing octahedral tilt angles are 5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OHfMg4B square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4B square pyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eight OMg6 octahedra, and edges with three OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, and edges with three OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to four Mg, one Hf, and one B atom to form distorted OHfMg4B square pyramids that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4B square pyramids, edges with seven OHfMg5 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 7–8°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4B square pyramids, edges with nine OHfMg5 octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5B square pyramids, edges with nine OMg6 octahedra, and edges with two equivalent OHfMg4B square pyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4In20Ni11 by Materials Project

Y4Ni11In20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.38 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.35 Å. There are a spread of Y–In bond distances ranging from 3.14–3.71 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.34 Å. There are a spread of Y–In bond distances ranging from 3.14–3.69 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.39 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.74 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.69–3.13 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.79 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. Both Ni–Ni bond lengths are 2.61 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the seventh Ni site, Ni is bonded to four Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.67–3.12 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.68–3.13 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.79 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.74 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are a spread of In–In bond distances ranging from 2.97–3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.98–3.36 Å. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fifth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. The In–In bond length is 3.06 Å. In the sixth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) In–In bond lengths. In the seventh In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the eighth In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) In–In bond lengths. In the ninth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the tenth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. In the eleventh In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.95–3.16 Å. In the twelfth In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the thirteenth In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.06–3.14 Å. In the fourteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the fifteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) In–In bond lengths. In the seventeenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. The In–In bond length is 3.17 Å. In the eighteenth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the nineteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the twentieth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

LiFe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 1.97–2.72 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.30 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.09 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.12 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.08 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.06 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.10 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.26 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.75+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.75+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4Sn3 by Materials Project

Ni4Sn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.59–2.74 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.84 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.84 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.65 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.75 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.74 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.75 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.72 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.95 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.88 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.71 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.90 Å. In the tenth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.97 Å. In the eleventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.72 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.92 Å. In the twelfth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.96 Å. In the thirteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.61 Å. In the fourteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the sixteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the seventeenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the eighteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.61 Å. In the nineteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.52–2.61 Å. In the twentieth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.61 Å. There are twenty-four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eighth Sn site, Sn is bonded in a distorted q6 geometry to nine Ni atoms. In the ninth Sn site, Sn is bonded in a distorted q6 geometry to nine Ni atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the thirteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the seventeenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eighteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the nineteenth Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twentieth Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-first Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-second Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-third Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the twenty-fourth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first 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 2.66–3.09 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.09 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.11 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.82 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.92 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the thirteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.95 Å. In the fourteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.03 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.89 Å. In the sixteenth 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 2.76–3.08 Å. In the seventeenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.99–3.10 Å. In the eighteenth 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 2.68–3.16 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.65 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe8(BO3)8 by Materials Project

Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.29 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.57 Å. There are eight inequivalent Fe+2.62+ sites. In the first Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.06 Å. In the second Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. In the third Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. In the fourth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.09 Å. In the fifth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.13 Å. In the sixth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the seventh Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the eighth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.62+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.62+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.62+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeNd3Nb2(CuO5)4 by Materials Project

Sr4Nd3CeNb2(CuO5)4 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 to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.60 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.61 Å) Nd–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.62 Å) Ce–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) Nb–O bond length. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.15 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the fifth O2- site, O2- is bonded to two Sr2+, one Nd3+, one Ce4+, and two Cu+2.25+ atoms to form distorted OSr2CeNdCu2 octahedra that share corners with two equivalent OSr2CeNdCu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2CeNdCu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with four equivalent OSr2CeNdCu2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded to two Sr2+, two equivalent Nd3+, and two Cu+2.25+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent OSr2Nd2Cu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the seventh O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with twelve OSr2CeNdCu2 octahedra, corners with four equivalent OCeNd3 tetrahedra, edges with two OSr2CeNdCu2 octahedra, and edges with four equivalent OCeNd3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–70°. In the eighth O2- site, O2- is bonded in a linear geometry to four Sr2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Br3Cl2F19 by Materials Project

Ba12Br3Cl2F19 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.48 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.50 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.55–2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Br1-, two equivalent Cl1-, and five F1- atoms. Both Ba–Br bond lengths are 3.47 Å. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.56–2.77 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Br–F bond distances ranging from 3.49–3.53 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and nine F1- atoms. There are a spread of Br–F bond distances ranging from 3.55–3.62 Å. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.48–3.53 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4Br3 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4BrCl2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and three Br1- atoms to form distorted FBa4Br3 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4Br3 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+, two equivalent Br1-, and four equivalent Cl1- atoms. In the seventh F1- site, F1- is bonded to four Ba2+, one Br1-, and one Cl1- atom to form a mixture of face and corner-sharing FBa4BrCl tetrahedra. In the eighth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra. In the ninth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4Br3 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the tenth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiMg30O31 by Materials Project

NaLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Na–O bond distances ranging from 2.23–2.28 Å. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.95–2.22 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.95–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.28 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 1.98–2.12 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to one Na1+, one Li1+, and four Mg2+ atoms to form ONaLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Cu7Sn11 by Materials Project

Tb4Cu7Sn11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing TbCu4Sn8 cuboctahedra. All Tb–Cu bond lengths are 3.09 Å. There are four shorter (3.19 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded to five Cu and eight Sn atoms to form a mixture of distorted corner and face-sharing TbCu5Sn8 cuboctahedra. There are four shorter (3.16 Å) and one longer (3.35 Å) Tb–Cu bond lengths. There are four shorter (3.23 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the third Tb site, Tb is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Tb–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.49 Å) Tb–Sn bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Tb–Cu bond distances ranging from 3.12–3.36 Å. All Tb–Sn bond lengths are 3.51 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.61 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb, one Cu, and four equivalent Sn atoms. The Cu–Cu bond length is 2.36 Å. All Cu–Sn bond lengths are 2.66 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to five Tb and five Cu atoms. All Cu–Cu bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to four Tb and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to four Tb, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.64 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.92 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.97 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Tb and five Cu 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 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.15 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.19 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.19 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.81 Å. In the fifth 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 2.76–3.02 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.09 Å. In the seventh 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 2.72–2.98 Å. In the eighth 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 2.79–3.19 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 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 2.74–2.96 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.84 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.66 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.88 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.46 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.82 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Si–Si bond lengths. In the seventh 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 2.49–2.71 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.49 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 2.63 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.72 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.71 Å) and one longer (2.87 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.65 Å. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and five Si atoms. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to four Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.51 Å. In the eighteenth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7O7F by Materials Project

Fe7O7F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Fe+2.14+ sites. In the first Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.29 Å. In the second Fe+2.14+ site, Fe+2.14+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO4F trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. The Fe–F bond length is 1.98 Å. In the third Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. In the fourth Fe+2.14+ site, Fe+2.14+ is bonded to four O2- and one F1- atom to form a mixture of edge and corner-sharing FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. The Fe–F bond length is 1.97 Å. In the fifth Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with seven FeO5 trigonal bipyramids and edges with six FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the sixth Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the seventh Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.14+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, a cornercorner with one OFe4 trigonal pyramid, and edges with six OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, a cornercorner with one OFe4 trigonal pyramid, and edges with six OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.14+ atoms to form OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Fe+2.14+ atoms to form OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe5 trigonal bipyramids. F1- is bonded in a linear geometry to two Fe+2.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu12Co31Sn16 by Materials Project

Lu12Co31Sn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.35 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.23 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.00–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.24 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.01–3.37 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the fourth Lu site, Lu is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.09 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.25 Å. In the fifth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the sixth Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.25 Å. In the seventh Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.49 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.26 Å. In the eighth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.25 Å. There are twenty-three inequivalent Co sites. In the first Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.64 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the second Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.71 Å. In the third Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.54 Å. There are one shorter (2.61 Å) and two longer (2.64 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.53 Å. There are one shorter (2.63 Å) and two longer (2.71 Å) Co–Sn bond lengths. In the fifth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.60–2.64 Å. In the sixth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.66 Å. In the seventh Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.56 Å. There are one shorter (2.59 Å) and two longer (2.62 Å) Co–Sn bond lengths. In the eighth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.56 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) Co–Sn bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.78 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.46 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.77 Å. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.50 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.45 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.78 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.74 Å. In the fifteenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.75 Å. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the seventeenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.65 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the eighteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share a cornercorner with one SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. All Co–Sn bond lengths are 2.65 Å. In the nineteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.66 Å) and one longer (2.78 Å) Co–Sn bond lengths. In the twentieth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are one shorter (2.69 Å) and two longer (2.77 Å) Co–Sn bond lengths. In the twenty-first Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are three shorter (2.48 Å) and one longer (2.64 Å) Co–Sn bond lengths. In the twenty-second Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.64 Å. In the twenty-third Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.61 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the second Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the third Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with eight CoCo9Sn3 cuboctahedra, and faces with eight SnLu4Co8 cuboctahedra. In the fourth Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with six CoCo9Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the fifth Sn site, Sn is bonded to four Lu and eight Co atoms to form SnLu4Co8 cuboctahedra that share corners with four SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with seven SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the seventh Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the eighth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the tenth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the eleventh Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the twelfth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe5H36C12N3(OF5)5 by Materials Project

(N(CH3)4)3HgTe5(OF5)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve tetramethylammonium molecules and four HgTe5(OF5)5 clusters. In each HgTe5(OF5)5 cluster, Hg is bonded to five O atoms to form HgO5 trigonal bipyramids that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Hg–O bond distances ranging from 2.26–2.38 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There is one shorter (1.90 Å) and four longer (1.91 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.92 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. In the fourth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.91 Å. In the fifth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Hg and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are twenty-five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Te atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Te atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Te atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Te atom. In the twentieth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb25O40 by Materials Project

Ba4Nb25O40 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.89–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.94–2.97 Å. There are thirteen inequivalent Nb+2.88+ sites. In the first Nb+2.88+ site, Nb+2.88+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. In the second Nb+2.88+ site, Nb+2.88+ is bonded in a square co-planar geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. In the third Nb+2.88+ site, Nb+2.88+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.13 Å. In the fourth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the fifth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the sixth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the seventh Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.18 Å. In the eighth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. There are a spread of Nb–O bond distances ranging from 1.98–2.24 Å. In the ninth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.17 Å. In the tenth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the eleventh Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the twelfth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.21 Å. In the thirteenth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHfMg30O31 by Materials Project

LiMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 2.18–2.21 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one HfO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Hf–O bond distances ranging from 2.07–2.25 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Li and five Mg atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O site, O is bonded to one Li, four Mg, and one Hf atom to form OLiHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Fe3O5)5 by Materials Project

Ca3Fe15O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six FeO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. There are sixteen inequivalent Fe+2.93+ sites. In the first Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the second Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the third Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the fifth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Fe–O bond lengths. In the sixth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the seventh Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the eighth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the ninth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the tenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. In the eleventh Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the twelfth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Fe+2.93+ site, Fe+2.93+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.50 Å. In the fifteenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.36 Å. In the sixteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 tetrahedra that share corners with three equivalent OCaFe3 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, and corners with three OCaFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the eighth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 trigonal pyramids that share a cornercorner with one OCaFe3 tetrahedra, corners with eight OFe4 trigonal pyramids, and edges with two OCaFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OFe4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe3 trigonal bipyramids, corners with four OFe4 trigonal pyramids, and edges with three OCa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six OCaFe3 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to five Fe+2.93+ atoms to form OFe5 trigonal bipyramids that share corners with six equivalent OCaFe3 tetrahedra and corners with two equivalent OFe4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnCr by Materials Project

TiCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are three shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. All Ti–Ti bond lengths are 2.94 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. The Ti–Ti bond length is 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. The Ti–Ti bond length is 2.91 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. Both Ti–Ti bond lengths are 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted CrTi6Mn4Cr2 cuboctahedra that share corners with four equivalent CrTi6Mn2Cr4 cuboctahedra, corners with eight MnTi6Cr6 cuboctahedra, edges with six equivalent CrTi6Mn4Cr2 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with twelve MnTi6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.46 Å. There are a spread of Cr–Mn bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Ti, four Cr, and two equivalent Mn atoms to form distorted CrTi6Mn2Cr4 cuboctahedra that share corners with eight CrTi6Mn4Cr2 cuboctahedra, corners with ten MnTi6Mn4Cr2 cuboctahedra, edges with two equivalent CrTi6Mn2Cr4 cuboctahedra, edges with four equivalent MnTi6Mn4Cr2 cuboctahedra, faces with eight MnTi6Cr6 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are one shorter (2.35 Å) and one longer (2.46 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti and six Cr atoms to form distorted MnTi6Cr6 cuboctahedra that share corners with four equivalent CrTi6Mn4Cr2 cuboctahedra, corners with fourteen MnTi6Cr6 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with four equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with fourteen CrTi6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with eight MnTi6Cr6 cuboctahedra, corners with ten CrTi6Mn4Cr2 cuboctahedra, edges with two equivalent MnTi6Mn4Cr2 cuboctahedra, edges with four equivalent CrTi6Mn2Cr4 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with ten MnTi6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti, two equivalent Cr, and four equivalent Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with six MnTi6Cr6 cuboctahedra, corners with twelve CrTi6Mn4Cr2 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with eight equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗