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DOE OSTI2020

Materials Data on Li6Cr(BO3)3 by Materials Project

Li6Cr(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.81–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.38 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.93 Å. Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.44 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Cr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSiO3 by Materials Project

MnSiO3 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.31 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Th(AsO4)2 by Materials Project

Li2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Th4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.31 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.33 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.23 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.03–2.31 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeAl6O10 by Materials Project

BeAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form distorted BeO4 tetrahedra that share corners with six AlO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Be–O bond distances ranging from 1.58–1.72 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six AlO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Be–O bond distances ranging from 1.58–1.71 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with two AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, edges with three AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, edges with four AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–57°. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are a spread of Al–O bond distances ranging from 1.83–2.01 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with two AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb17S27 by Materials Project

Li3Sb17S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Li–S bond distances ranging from 2.53–2.86 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–S bond distances ranging from 2.48–2.82 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Li–S bond distances ranging from 2.48–2.83 Å. There are seventeen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 5–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–69°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–70°. There are a spread of Sb–S bond distances ranging from 2.48–2.89 Å. In the fifth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Sb–S bond distances ranging from 2.60–3.15 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–70°. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.07 Å. In the eighth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Sb–S bond distances ranging from 2.64–2.93 Å. In the tenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with eight SbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sb–S bond distances ranging from 2.60–3.25 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–68°. There are a spread of Sb–S bond distances ranging from 2.47–2.81 Å. In the twelfth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four SbS6 octahedra, edges with seven SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sb–S bond distances ranging from 2.61–3.20 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Sb–S bond distances ranging from 2.48–2.88 Å. In the fourteenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Sb–S bond distances ranging from 2.53–3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–69°. There are a spread of Sb–S bond distances ranging from 2.48–2.83 Å. In the sixteenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sb–S bond distances ranging from 2.61–3.13 Å. In the seventeenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are a spread of Sb–S bond distances ranging from 2.59–2.99 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded to five Sb3+ atoms to form distorted SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, corners with two equivalent SLiSb3 tetrahedra, and edges with three SLi2Sb3 square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the tenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. In the eleventh S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded to one Li1+ and three Sb3+ atoms to form distorted SLiSb3 tetrahedra that share corners with five SSb5 square pyramids and edges with two SLi2Sb3 square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share a cornercorner with one SLiSb3 tetrahedra, edges with two SSb6 octahedra, and edges with two SSb5 square pyramids. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two equivalent SLiSb3 tetrahedra and edges with three SLi2Sb3 square pyramids. In the twentieth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two SLi2Sb3 square pyramids, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the twenty-fifth S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-seventh S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ti2O7 by Materials Project

Na6Ti2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.63 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.35 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.91 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn5S6 by Materials Project

TlIn5S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.52 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the second In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.61 Å) In–S bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.24 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.64 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and three In+2.20+ atoms to form distorted edge-sharing STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three In+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5(Bi3Se8)2 by Materials Project

Cr5(Bi3Se8)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent BiSe7 pentagonal bipyramids and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.54 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one BiSe7 pentagonal bipyramid, edges with six CrSe6 octahedra, and an edgeedge with one BiSe7 pentagonal bipyramid. There are a spread of Cr–Se bond distances ranging from 2.50–2.55 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent BiSe7 pentagonal bipyramids and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.56 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven Se2- atoms to form distorted BiSe7 pentagonal bipyramids that share corners with four CrSe6 octahedra, corners with three equivalent BiSe7 pentagonal bipyramids, an edgeedge with one CrSe6 octahedra, and edges with two equivalent BiSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Bi–Se bond distances ranging from 2.91–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.84–3.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.44 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.91–3.48 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.80+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+2.80+ and two Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted corner-sharing SeBi5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr+2.80+ and two Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr+2.80+ and one Bi3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.80+ and one Bi3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr+2.80+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni3P4O15 by Materials Project

Li4Ni3P4O15 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.80 Å. In the third Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.83 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with four NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Ni–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–65°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ni2+, and one P5+ atom to form distorted corner-sharing OLiNi2P tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ca7Zr2Ti2Si8(O5F)6 by Materials Project

Na5Ca7Zr2Ti2Si8(O5F)6 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.83 Å. The Na–F bond length is 2.34 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form distorted NaO3F3 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two CaO5F octahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO6F2 hexagonal bipyramid, an edgeedge with one CaO6F2 hexagonal bipyramid, edges with two equivalent CaO3F3 octahedra, and edges with two TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. There are a spread of Na–F bond distances ranging from 2.34–2.44 Å. In the third Na1+ site, Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share corners with two equivalent CaO5F octahedra, edges with two equivalent NaO3F3 octahedra, edges with two equivalent CaO3F3 octahedra, edges with two equivalent TiO4F2 octahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.57–2.68 Å. Both Na–F bond lengths are 2.25 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form distorted CaO5F octahedra that share a cornercorner with one NaO6F2 hexagonal bipyramid, a cornercorner with one NaO3F3 octahedra, a cornercorner with one CaO3F3 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with two equivalent CaO5F octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ca–O bond distances ranging from 2.34–2.59 Å. The Ca–F bond length is 2.29 Å. In the second Ca2+ site, Ca2+ is bonded to three O2- and three F1- atoms to form distorted CaO3F3 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two CaO5F octahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO6F2 hexagonal bipyramid, an edgeedge with one CaO6F2 hexagonal bipyramid, edges with two equivalent NaO3F3 octahedra, and edges with two TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. There are a spread of Ca–F bond distances ranging from 2.26–2.33 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form CaO5F octahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one CaO3F3 octahedra, a cornercorner with one TiO4F2 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with two equivalent CaO5F octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent NaO3F3 octahedra, edges with two equivalent CaO3F3 octahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.46–2.61 Å. Both Ca–F bond lengths are 2.22 Å. Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one CaO3F3 octahedra, a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and edges with two CaO5F octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Zr–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent CaO5F octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent CaO3F3 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.95 Å) and two longer (2.04 Å) Ti–O bond length. Both Ti–F bond lengths are 2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent CaO3F3 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO4F2 octahedra, corners with two equivalent ZrO6 octahedra, corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–77°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with four CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO4F2 octahedra, corners with two CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–74°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr+3.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Zr+3.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Zr+3.50+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, one Zr+3.50+, and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ca2+ atoms. In the second F1- site, F1- is bonded to one Na1+, two Ca2+, and one Ti4+ atom to form distorted corner-sharing FNaCa2Ti tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Ca2+ atoms to form corner-sharing FNa2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16Be8H15 by Materials Project

Na16Be8H15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-eight inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.61 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.59 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.53 Å. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.40 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.34–2.56 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to one Be and two H atoms. The Na–Be bond length is 2.94 Å. Both Na–H bond lengths are 2.56 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.38 Å. In the eighth Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Na–H bond lengths. In the ninth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.37–2.46 Å. In the tenth Na site, Na is bonded in a 1-coordinate geometry to three Be and three H atoms. There are a spread of Na–Be bond distances ranging from 2.88–3.12 Å. There are a spread of Na–H bond distances ranging from 2.58–2.70 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.55 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.48 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.44 Å. In the fourteenth Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.53 Å. In the fifteenth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.27–2.44 Å. In the sixteenth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Na–H bond lengths. In the seventeenth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.33 Å) and one longer (2.39 Å) Na–H bond lengths. In the eighteenth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.23–2.54 Å. In the nineteenth Na site, Na is bonded in a distorted square co-planar geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.24–2.46 Å. In the twentieth Na site, Na is bonded in a 1-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.44–2.61 Å. In the twenty-first Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.35–2.49 Å. In the twenty-second Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.43 Å. In the twenty-third Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Na–H bond lengths. In the twenty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.40 Å. In the twenty-fifth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. Both Na–H bond lengths are 2.39 Å. In the twenty-sixth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Na–H bond lengths. In the twenty-seventh Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Na–H bond lengths. In the twenty-eighth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.35–2.55 Å. In the twenty-ninth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.38 Å. In the thirtieth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.29–2.41 Å. In the thirty-first Na site, Na is bonded in a 6-coordinate geometry to three Be and three H atoms. There are a spread of Na–Be bond distances ranging from 2.88–3.11 Å. There are a spread of Na–H bond distances ranging from 2.59–2.72 Å. In the thirty-second Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.31 Å) and one longer (2.48 Å) Na–H bond lengths. In the thirty-third Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.25–2.50 Å. In the thirty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.40 Å. In the thirty-fifth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.31–2.40 Å. In the thirty-sixth Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Na–H bond lengths. In the thirty-seventh Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.27–2.43 Å. In the thirty-eighth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.24–2.39 Å. In the thirty-ninth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.44 Å. In the fortieth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–H bond lengths. In the forty-first Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Na–H bond lengths. In the forty-second Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.56 Å) Na–H bond lengths. In the forty-third Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.42 Å. In the forty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.32–2.39 Å. In the forty-fifth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.23–2.53 Å. In the forty-sixth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Na–H bond lengths. In the forty-seventh Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Na–H bond lengths. In the forty-eighth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–H bond lengths. There are twenty-four inequivalent Be sites. In the first Be site, Be is bonded in a distorted bent 120 degrees geometry to one Na and two H atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) Be–H bond length. In the second Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the third Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the fourth Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fifth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the sixth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the seventh Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the eighth Be site, Be is bonded in a distorted bent 120 degrees geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the ninth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the tenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the eleventh Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twelfth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the thirteenth Be site, Be is bonded in a distorted water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fourteenth Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fifteenth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the sixteenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the seventeenth Be site, Be is bonded in a water-like geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the eighteenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the nineteenth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twentieth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the twenty-first Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the twenty-second Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twenty-third Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twenty-fourth Be site, Be is bonded in a water-like geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. There are forty-five inequivalent H sites. In the first H site, H is bonded to three Na and one Be atom to form distorted corner-sharing HNa3Be tetrahedra. In the second H site, H is bonded in a 4-coordinate geometry to three Na and one Be atom. In the third H site, H is bonded in a 1-coordinate geometry to three Na and one Be atom. In the fourth H site, H is bonded to four Na and one Be atom to form distorted corner-sharing HNa4Be trigonal bipyramids. In the fifth H site, H is bonded in a 1-coordinate geometry to three Na and one Be atom. In the sixth H site, H is bonded in a distorted rectangular see-saw-like geometry to three Na and one Be atom. In the seventh H site, H is bonded in a distorted rectangular see-saw-li

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnBO3 by Materials Project

LiZnBO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.65 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.38 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.17 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.75 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.65 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.16 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.23 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. In the eighth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.68 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Zn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Zn2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.30 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.31 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.11 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.17 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2Si3HO9 by Materials Project

NaCa2Si3O8(OH) is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.32–3.09 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3HoUFeO9 by Materials Project

Ba3UHoFeO9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.65 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.00 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent FeO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.15 Å) U–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ho–O bond lengths are 2.17 Å. In the second Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ho–O bond lengths are 2.18 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.97 Å) and three longer (2.24 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.03 Å) and three longer (2.07 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Ho3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ho3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3DyUFeO9 by Materials Project

Ba3UDyFeO9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.63 Å) and three longer (2.65 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.00 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.68 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.75 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent FeO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.15 Å) U–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Dy–O bond lengths are 2.19 Å. In the second Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Dy–O bond lengths are 2.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.97 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.04 Å) and three longer (2.08 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Dy3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Dy3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo3CuO8 by Materials Project

LiCo3CuO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.16 Å) and four longer (2.23 Å) Li–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.91 Å) and two longer (1.94 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.91 Å) and four longer (1.95 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co4+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms.

36 MATERIALS SCIENCE↗