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DOE OSTI2020

Materials Data on Gd3Y13O24 by Materials Project

Gd3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Y2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7MgNi7O16 by Materials Project

Li7MgNi7O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.94–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mg–O bond distances ranging from 1.99–2.08 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.89–2.07 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2MgNi2 square pyramid, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to two Li1+, one Mg2+, and three Ni+3.29+ atoms to form OLi2MgNi3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. In the seventh O2- site, O2- is bonded to three Li1+ and two Ni+3.29+ atoms to form OLi3Ni2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with five OLi3Ni3 octahedra, corners with four OLi2MgNi2 square pyramids, edges with five OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li3Ti5O14 by Materials Project

Na5Li3Ti5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with five NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with three NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Na–O bond distances ranging from 2.27–2.45 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.13–2.52 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with three LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form ONaLi2Ti2 square pyramids that share corners with four ONa3LiTi2 octahedra, corners with five ONaLi2Ti2 square pyramids, edges with five ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the second O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form ONa3LiTi2 octahedra that share corners with four ONa2Li2Ti2 octahedra, corners with two ONaLi2Ti2 square pyramids, edges with eight ONa3LiTi2 octahedra, and edges with four ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with three ONa2Li2Ti2 octahedra, corners with three ONaLi2Ti2 square pyramids, edges with nine ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and an edgeedge with one ONaLi2Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 3–16°. In the fifth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti4+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two equivalent ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and edges with five ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–17°. In the sixth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti4+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with three ONa2Li2Ti2 octahedra, corners with three ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with six ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONa2Li2Ti2 octahedra, corners with two equivalent ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and edges with five ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. In the eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share corners with three ONa3Ti3 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and an edgeedge with one ONaLi2Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 8–10°. In the ninth O2- site, O2- is bonded to two Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa2LiTi2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with two ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti4+ atoms to form distorted ONa3Ti3 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2Ti3 square pyramids, edges with nine ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two ONa2Ti3 square pyramids, edges with eight ONa3LiTi2 octahedra, and edges with four ONa2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with four ONa2Li2Ti2 octahedra, corners with five ONaLi2Ti2 square pyramids, edges with five ONa2Li2Ti2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the thirteenth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with three ONa3Ti3 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with two ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the fourteenth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form ONa3LiTi2 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2Ti3 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with six ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.97–2.06 Å. There are one shorter (2.09 Å) and one longer (2.13 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.05 Å) and one longer (2.14 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.09 Å. There are a spread of Ti–O bond distances ranging from 2.01–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 1.94–2.06 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 1.99–2.11 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–N bond distances ranging from 1.95–2.13 Å. There are one shorter (2.11 Å) and one longer (2.15 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 1.93–2.07 Å. There are one shorter (2.14 Å) and one longer (2.17 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.02–2.12 Å. The Ti–O bond length is 2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–N bond distances ranging from 1.95–2.08 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are two shorter (2.03 Å) and one longer (2.09 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.98–2.11 Å. The Ti–O bond length is 2.14 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–N bond distances ranging from 1.97–2.15 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Ti–O bond lengths. In the fourteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–N bond distances ranging from 2.03–2.09 Å. The Ti–O bond length is 2.10 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.99–2.09 Å. There are one shorter (2.09 Å) and one longer (2.14 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–N bond distances ranging from 2.02–2.09 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Ti–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one NTi4 tetrahedra, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 tetrahedra, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 tetrahedra that share corners with four OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 tetrahedra, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta3Nb5O24 by Materials Project

K5Na3Ta3Nb5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are seven shorter (2.85 Å) and five longer (2.86 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are ten shorter (2.85 Å) and two longer (2.86 Å) K–O bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. All Na–O bond lengths are 2.84 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Na–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta5Nb3O24 by Materials Project

K5Na3Ta5Nb3O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. All Na–O bond lengths are 2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ni7P5 by Materials Project

Pr3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.10 Å. There are two shorter (2.95 Å) and four longer (3.05 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 4-coordinate geometry to nine Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.11 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.05 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.14 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.05 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.15 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.04 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.12 Å. There are four shorter (3.04 Å) and two longer (3.05 Å) Pr–P bond lengths. In the sixth Pr site, Pr is bonded in a 9-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.14 Å. There are a spread of Pr–P bond distances ranging from 3.03–3.05 Å. In the seventh Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.14 Å. There are four shorter (3.01 Å) and two longer (3.04 Å) Pr–P bond lengths. In the eighth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.15 Å. There are a spread of Pr–P bond distances ranging from 3.00–3.05 Å. In the ninth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Pr–P bond distances ranging from 3.00–3.05 Å. In the tenth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.10 Å. There are a spread of Pr–P bond distances ranging from 3.01–3.05 Å. In the eleventh Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.13 Å. There are four shorter (3.01 Å) and two longer (3.06 Å) Pr–P bond lengths. In the twelfth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.10 Å. There are a spread of Pr–P bond distances ranging from 3.01–3.04 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, two equivalent Ni, and four P atoms to form distorted NiPr3Ni2P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, an edgeedge with one NiPr4P4 tetrahedra, and faces with five NiPr3Ni2P4 tetrahedra. Both Ni–Ni bond lengths are 2.59 Å. There are a spread of Ni–P bond distances ranging from 2.33–2.38 Å. In the second Ni site, Ni is bonded to three Pr and four P atoms to form distorted NiPr3P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr3P4 tetrahedra, and faces with three NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.37 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, one Ni, and four P atoms. The Ni–Ni bond length is 2.42 Å. There are a spread of Ni–P bond distances ranging from 2.27–2.40 Å. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with six NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with two equivalent NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.41 Å. In the eighth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with eight NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with three NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.40 Å. In the ninth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.38 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr3P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr3Ni2P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the thirteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the fourteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.31 Å. In the seventeenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the nineteenth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share a cornercorner with one NiPr4P4 tetrahedra, edges with four NiPr3Ni2P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twentieth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share a cornercorner with one NiPr4P4 tetrahedra, edges with four NiPr3P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-second Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with three NiPr3P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with three NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.17 Å) and two longer (2.39 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Pr and three P atoms. There are one shorter (2.19 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Pr, three Ni, and three P atoms. There are one shorter (2.18 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the third P site, P is bonded in a 6-coordinate geometry to two equivalent Pr and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fifth P site, P is bonded in a 6-coordinate geometry to two equivalent Pr and six Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the seventh P site, P is bonded in a 7-coordinate geometry to two equivalent Pr and five Ni atoms. In the eighth P site, P is bonded in a 7-coordinate geometry to two equivalent Pr and five Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the thirteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMg14O15 by Materials Project

RbLiMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–2.84 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.03–2.48 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.29 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are three shorter (2.11 Å) and two longer (2.12 Å) Mg–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form distorted OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent OLi2Mg3 square pyramids, edges with two equivalent OLiMg5 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four OLiMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–18°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, a cornercorner with one OMg5 trigonal bipyramid, and edges with seven OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Mg2+ atoms to form OLi2Mg3 square pyramids that share corners with four OMg6 octahedra, corners with four OMg5 square pyramids, and edges with six OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–82°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OLi2Mg3 square pyramids, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 64°. In the ninth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four equivalent OLiMg5 octahedra, edges with six OLiMg5 octahedra, and edges with five OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10In17Au27 by Materials Project

Sr10Au27In17 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Au and seven In atoms. There are a spread of Sr–Au bond distances ranging from 3.36–3.52 Å. There are a spread of Sr–In bond distances ranging from 3.64–3.84 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Au and eight In atoms. There are a spread of Sr–Au bond distances ranging from 3.36–3.52 Å. There are a spread of Sr–In bond distances ranging from 3.67–3.83 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to nine Au and six In atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.74 Å. There are a spread of Sr–In bond distances ranging from 3.63–3.83 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to nine Au and six In atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.75 Å. There are a spread of Sr–In bond distances ranging from 3.63–3.86 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to nine Au atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.72 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to eleven Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.71 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.87 Å. In the seventh Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.48 Å. There are a spread of Sr–In bond distances ranging from 3.53–3.63 Å. In the eighth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.54 Å. There are a spread of Sr–In bond distances ranging from 3.52–3.66 Å. In the ninth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.53 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.64 Å. In the tenth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.50 Å. There are a spread of Sr–In bond distances ranging from 3.53–3.65 Å. There are twenty-seven inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to three Sr, three Au, and four In atoms. There are one shorter (2.84 Å) and two longer (2.88 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.87–2.92 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.92 Å. There are a spread of Au–In bond distances ranging from 2.84–2.95 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.89 Å. There are a spread of Au–In bond distances ranging from 2.84–2.92 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.90 Å. There are a spread of Au–In bond distances ranging from 2.84–2.93 Å. In the fifth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.76 Å) and one longer (2.89 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.91 Å. There are one shorter (2.76 Å) and one longer (2.89 Å) Au–In bond lengths. In the seventh Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.77 Å) and one longer (2.90 Å) Au–In bond lengths. In the eighth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.76 Å) and one longer (2.88 Å) Au–In bond lengths. In the ninth Au site, Au is bonded in a 7-coordinate geometry to three Sr and four In atoms. There are a spread of Au–In bond distances ranging from 2.80–2.95 Å. In the tenth Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.91 Å. There are one shorter (2.80 Å) and three longer (2.93 Å) Au–In bond lengths. In the eleventh Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.91 Å. There are a spread of Au–In bond distances ranging from 2.82–2.98 Å. In the twelfth Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.93 Å. There are a spread of Au–In bond distances ranging from 2.85–2.97 Å. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to three Sr, four Au, and three In atoms. There are one shorter (2.88 Å) and one longer (3.24 Å) Au–Au bond lengths. There are two shorter (2.91 Å) and one longer (2.92 Å) Au–In bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, three Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.76–2.96 Å. In the fifteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, three Au, and four In atoms. The Au–Au bond length is 3.28 Å. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the sixteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, one Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.94 Å. In the seventeenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the eighteenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the nineteenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.95 Å. In the twentieth Au site, Au is bonded in a 8-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the twenty-first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.93–2.98 Å. In the twenty-second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.94 Å. There are a spread of Au–In bond distances ranging from 2.86–2.98 Å. In the twenty-third Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.16 Å. In the twenty-fourth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.87–3.16 Å. In the twenty-fifth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.18 Å. In the twenty-sixth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.21 Å. In the twenty-seventh Au site, Au is bonded in a 10-coordinate geometry to three Sr, four Au, and three In atoms. There are one shorter (2.96 Å) and two longer (3.17 Å) Au–In bond lengths. There are seventeen inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the second In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the third In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the fourth In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the fifth In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the sixth In site, In is bonded in a 7-coordinate geometry to one Sr and seven Au atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to five Sr and five Au atoms. In the eighth In site, In is bonded in a 12-coordinate geometry to three Sr and five Au atoms. In the ninth In site, In is bonded in a 5-coordinate geometry to five Sr and five Au atoms. In the tenth In site, In is bonded in a 5-coordinate geometry to five Sr and five Au atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to three Sr and five Au atoms. In the twelfth In site, In is bonded in a 4-coordinate geometry to three Sr and five Au atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and five Au atoms. In the fourteenth In site, In is bonded in a 4-coordinate geometry to three Sr and seven Au atoms. In the fifteenth In site, In is bonded in a 5-coordinate geometry to one Sr and five Au atoms. In the sixteenth In site, In is bonded to three Sr and four Au atoms to form a mixture of distorted edge, face, and corner-sharing InSr3Au4 tetrahedra. In the seventeenth In site, In is bonded to three Sr and four Au atoms to form a mixture of distorted edge, face, and corner-sharing InSr3Au4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15(NiO4)8 by Materials Project

La15(NiO4)8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.87 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.77 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.90 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.78 Å. There are six inequivalent Ni+2.38+ sites. In the first Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the second Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.94–2.33 Å. In the third Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ni–O bond distances ranging from 1.94–2.24 Å. In the fourth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ni–O bond distances ranging from 1.92–2.37 Å. In the fifth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ni–O bond distances ranging from 1.94–2.26 Å. In the sixth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with eight OLa4Ni2 octahedra, corners with seven OLa4Ni square pyramids, edges with two equivalent OLa5Ni octahedra, faces with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 12–56°. In the second O2- site, O2- is bonded to three La3+ and two Ni+2.38+ atoms to form distorted OLa3Ni2 square pyramids that share corners with six OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, an edgeedge with one OLa4Ni2 octahedra, edges with four OLa4Ni square pyramids, faces with two OLa4Ni2 octahedra, and a faceface with one OLa4Ni square pyramid. The corner-sharing octahedra tilt angles range from 6–54°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the fourth O2- site, O2- is bonded to three La3+ and two Ni+2.38+ atoms to form distorted OLa3Ni2 square pyramids that share corners with three OLa5Ni octahedra, corners with three OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, edges with four OLa3Ni2 square pyramids, and faces with two OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the sixth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with seven OLa4Ni2 octahedra, corners with seven OLa4Ni square pyramids, edges with two equivalent OLa3Ni2 square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. In the seventh O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, edges with two OLa5Ni octahedra, edges with three OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the eighth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with four OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with two OLa4Ni2 octahedra, faces with five OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 1–52°. In the ninth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with nine OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two OLa3Ni2 square pyramids, and faces with two OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. In the tenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa5Ni octahedra, corners with four OLa4Ni square pyramids, edges with two OLa4Ni2 octahedra, faces with four OLa4Ni2 octahedra, and faces with three OLa4Ni square pyramids. The corner-sharing octahedra tilt angles range from 3–54°. In the eleventh O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa5Ni octahedra, corners with two OLa3Ni2 square pyramids, edges with two OLa4Ni2 octahedra, faces with four OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 3–52°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the thirteenth O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with four OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two equivalent OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fourteenth O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two equivalent OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, an edgeedge with one OLa3Ni2 square pyramid, and faces with seven OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the sixteenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, edges with two OLa4Ni2 octahedra, faces with three OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 3–52°. In the seventeenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with three OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, an edgeedge with one OLa3Ni2 square pyramid, and faces with five OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the twentieth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with twelve OLa4Ni2 octahedra, corners with four OLa4Ni square pyramids, edges with two equivalent OLa5Ni octahedra, edges with two equivalent OLa3Ni2 square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 22–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Sm2Se3)4 by Materials Project

Ca(Sm2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.20 Å. There are eight inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the third Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the fourth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the fifth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. In the sixth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.97–3.18 Å. In the seventh Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.16 Å. In the eighth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeCaSm5 octahedra, edges with six SeSm6 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Nd2Se3)4 by Materials Project

Ca(Nd2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.00–3.23 Å. There are eight inequivalent Nd+2.75+ sites. In the first Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the second Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.22 Å. In the third Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.20 Å. In the fourth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the fifth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the sixth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.20 Å. In the seventh Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the eighth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.22 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeCaNd5 octahedra, edges with six SeNd6 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the twelfth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl11O17 by Materials Project

KAl11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.27 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.95 Å. There are eighteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is one shorter (1.90 Å) and five longer (1.91 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.72 Å) and three longer (1.80 Å) Al–O bond length. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Si7 by Materials Project

Re4Si7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.67 Å. In the second Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.42–2.54 Å. In the third Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.49–2.65 Å. In the fourth Re3+ site, Re3+ is bonded in a distorted q6 geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–2.70 Å. In the fifth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–2.68 Å. In the sixth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.53 Å. In the seventh Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–3.08 Å. In the eighth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.49–2.60 Å. There are fourteen inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.75 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.65 Å) and two longer (2.68 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. Both Si–Si bond lengths are 2.63 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to four Re3+ and three Si+1.71- atoms. There are one shorter (2.39 Å) and two longer (2.87 Å) Si–Si bond lengths. In the sixth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are one shorter (2.55 Å) and two longer (2.64 Å) Si–Si bond lengths. In the seventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Si–Si bond lengths. In the eighth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.65 Å. In the ninth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. In the tenth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms. In the eleventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. In the twelfth Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to three Re3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.84 Å. In the thirteenth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. In the fourteenth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si2Te5 by Materials Project

Na4Si2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with three SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and edges with two SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.11–3.61 Å. In the second Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and edges with three SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–Te bond distances ranging from 3.24–3.38 Å. In the third Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form distorted NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with six NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.21–3.84 Å. In the fourth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with seven SiSiTe3 tetrahedra, and edges with nine NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–Te bond distances ranging from 3.19–3.63 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te+0.80- atoms. There are a spread of Na–Te bond distances ranging from 3.19–3.33 Å. In the sixth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.23–3.55 Å. In the seventh Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with four NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–Te bond distances ranging from 3.20–3.62 Å. In the eighth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with three NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.16–3.55 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–85°. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.49–2.61 Å. In the second Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with nine NaTe6 octahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–79°. The Si–Si bond length is 2.37 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Si–Te bond lengths. In the third Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with eight NaTe6 octahedra, corners with two SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–81°. There are one shorter (2.50 Å) and two longer (2.59 Å) Si–Te bond lengths. In the fourth Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Si–Te bond distances ranging from 2.50–2.62 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–93°. In the second Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with ten TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 7–89°. In the fourth Te+0.80- site, Te+0.80- is bonded to four Na1+ and two Si atoms to form distorted TeNa4Si2 octahedra that share corners with seven TeNa5Si octahedra, corners with two SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–95°. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to three Na1+ and two Si atoms. In the sixth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–82°. In the seventh Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 6–95°. In the eighth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–90°. In the ninth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–88°. In the tenth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form distorted TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Si11Ni6 by Materials Project

Ce14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.06–3.25 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.16 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.55 Å. In the fifth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.18 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.09 Å. In the eighth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.12–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.05 Å. In the tenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.17 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.86 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.15 Å. In the twelfth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.87 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the thirteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. In the fourteenth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.11–3.21 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.16 Å. In the fifteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.16 Å. In the sixteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.06 Å. In the eighteenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.02–3.11 Å. In the twentieth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.10–3.12 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.17 Å. In the twenty-first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.17 Å. In the twenty-second Ce site, Ce is bonded to six Ni and six Si atoms to form a mixture of edge and face-sharing CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.17 Å. In the twenty-third Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 2.99–3.16 Å. In the twenty-fourth Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the twenty-fifth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.58 Å. In the twenty-sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the twenty-seventh Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.25 Å. In the twenty-eighth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are three shorter (3.12 Å) and one longer (3.13 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.13–3.19 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.43 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.40 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.37 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.37 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.36 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. All Ni–Si bond lengths are 2.42 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.41–2.43 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.44 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.43 Å. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4C5Cl2 by Materials Project

La4C5Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.50–2.84 Å. There are one shorter (2.99 Å) and one longer (3.03 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.77 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.16 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.90 Å. The La–Cl bond length is 3.54 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.54–2.89 Å. The La–Cl bond length is 3.51 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.84 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) La–Cl bond lengths. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.56–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.16 Å. In the eighth La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three CLa5C octahedra and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–105°. There are a spread of La–C bond distances ranging from 2.46–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. There are ten inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.31 Å. In the second C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the sixth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the seventh C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.31 Å. In the eighth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the ninth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share a cornercorner with one LaC5Cl3 hexagonal bipyramid, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the tenth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with two equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.

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