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DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.11 Å) and two longer (2.20 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.23 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.12 Å) and one longer (2.25 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.18 Å. In the eighth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.15–2.27 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.20 Å. There are one shorter (2.26 Å) and one longer (2.29 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.24 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Hf–N bond distances ranging from 2.14–2.22 Å. The Hf–O bond length is 2.22 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NH

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.57 Å. In the fifth 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 1.91–2.35 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the seventh 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 1.94–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the eleventh 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 1.91–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.69 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.24 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.25+ atoms. In the twelfth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Se6N by Materials Project

La5NSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.88–3.39 Å. In the third La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.29 Å. There are a spread of La–Se bond distances ranging from 2.99–3.19 Å. In the fourth La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.28 Å. There are a spread of La–Se bond distances ranging from 3.01–3.17 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.14–3.37 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.15–3.33 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.36 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.44 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.41 Å. There are a spread of La–Se bond distances ranging from 3.04–3.27 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.42 Å. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.33 Å. There are a spread of La–Se bond distances ranging from 2.96–3.20 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.32 Å. There are a spread of La–Se bond distances ranging from 2.95–3.22 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.50 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.00–3.27 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.59 Å. In the sixteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.65 Å. In the seventeenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.34 Å. There are a spread of La–Se bond distances ranging from 3.06–3.42 Å. In the eighteenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and six Se2- atoms. The La–N bond length is 2.30 Å. There are a spread of La–Se bond distances ranging from 3.08–3.44 Å. In the nineteenth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.99–3.23 Å. In the twentieth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.92–3.42 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, a cornercorner with one SeLa5 trigonal bipyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–71°. In the fourth N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with two equivalent SeLa5 square pyramids, a cornercorner with one NLa4 tetrahedra, corners with two equivalent SeLa5 trigonal bipyramids, an edgeedge with one SeLa6 octahedra, and an edgeedge with one SeLa5 square pyramid. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with three NLa4 tetrahedra, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to six La3+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the thirteenth Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share a cornercorner with one SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, and edges with three SeLa5 square pyramids. The corner-sharing octahedral tilt angles are 43°. In the fifteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with two equivalent SeLa5 trigonal bipyramids, and edges with two SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the twenty-first Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two equivalent NLa4 tetrahedra, a cornercorner with one SeLa5 trigonal bipyramid, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the twenty-second Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two SeLa5 square pyramids, corners with two equivalent NLa4 tetrahedra, edges with two NLa4 tetrahedra, and an edgeedge with one SeLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the twenty-third Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2V5O12 by Materials Project

Li3Ti2V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.01–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are fifteen inequivalent V+2.60+ sites. In the first V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the second V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the third V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the fourth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the fifth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the sixth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.97–2.20 Å. In the seventh V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the eighth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.14–2.21 Å. In the ninth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.14–2.22 Å. In the tenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 2.14–2.20 Å. In the eleventh V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.96–2.20 Å. In the twelfth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 2.06–2.14 Å. In the thirteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of V–O bond distances ranging from 1.95–2.20 Å. In the fourteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of V–O bond distances ranging from 2.09–2.15 Å. In the fifteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two L

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg30O31 by Materials Project

CsMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.49 Å) and five longer (2.50 Å) Cs–O bond lengths. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.87–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.26 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and two longer (2.23 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mg–O bond distances ranging from 2.17–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.17–2.20 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.12–2.27 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.26 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.09–2.14 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce18C18Cl11 by Materials Project

Ce18C18Cl11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ce+3.06+ sites. In the first Ce+3.06+ site, Ce+3.06+ is bonded to five C+2.44- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.33–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the second Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.20 Å. In the third Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.17 Å. In the fourth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.30–2.88 Å. There are a spread of Ce–Cl bond distances ranging from 3.09–3.24 Å. In the fifth Ce+3.06+ site, Ce+3.06+ is bonded in a 9-coordinate geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.30 Å. In the sixth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.23 Å. In the seventh Ce+3.06+ site, Ce+3.06+ is bonded in a distorted q4 geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.56–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.25 Å. In the eighth Ce+3.06+ site, Ce+3.06+ is bonded in a 2-coordinate geometry to four C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.04–3.41 Å. In the ninth Ce+3.06+ site, Ce+3.06+ is bonded in a 6-coordinate geometry to four C+2.44- and two Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are one shorter (3.02 Å) and one longer (3.21 Å) Ce–Cl bond lengths. There are nine inequivalent C+2.44- sites. In the first C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the second C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the third C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. The C–C bond length is 1.39 Å. In the fourth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the fifth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the sixth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the seventh C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the eighth C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the ninth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.06+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.02 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 1.96–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.65 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.43 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.31 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.19 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.24 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.32 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.77 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.16–2.34 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that shar

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgO by Materials Project

MgO crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with five MgO4 tetrahedra, corners with three MgO5 trigonal bipyramids, corners with two equivalent MgO4 trigonal pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share a cornercorner with one MgO4 tetrahedra, corners with three MgO5 trigonal bipyramids, corners with four MgO4 trigonal pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.09 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO4 tetrahedra, corners with four MgO4 trigonal pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are three shorter (1.98 Å) and one longer (2.02 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.03 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO4 tetrahedra, corners with four MgO5 trigonal bipyramids, corners with two MgO4 trigonal pyramids, an edgeedge with one MgO4 tetrahedra, and edges with five MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three MgO4 tetrahedra, corners with five MgO5 trigonal bipyramids, edges with three MgO5 trigonal bipyramids, and edges with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO4 tetrahedra, corners with four MgO5 trigonal bipyramids, corners with three MgO4 trigonal pyramids, and edges with two MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with four MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, corners with two equivalent MgO4 trigonal pyramids, and edges with three MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with two equivalent MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, corners with four MgO4 trigonal pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.09 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO4 tetrahedra, corners with four MgO5 trigonal bipyramids, edges with four MgO4 tetrahedra, an edgeedge with one MgO5 trigonal bipyramid, and an edgeedge with one MgO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 1.97–2.24 Å. In the eleventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO4 tetrahedra, corners with three MgO5 trigonal bipyramids, edges with three MgO5 trigonal bipyramids, and edges with three MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four MgO4 tetrahedra, corners with seven MgO5 trigonal bipyramids, a cornercorner with one MgO4 trigonal pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg4 tetrahedra, corners with four OMg5 trigonal bipyramids, corners with three OMg4 trigonal pyramids, and edges with two OMg5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Mg2+ atoms to form OMg4 trigonal pyramids that share corners with seven OMg4 trigonal pyramids and edges with two equivalent OMg5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg4 tetrahedra, corners with five OMg5 trigonal bipyramids, a cornercorner with one OMg4 trigonal pyramid, edges with three OMg5 trigonal bipyramids, and edges with two equivalent OMg4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to four Mg2+ atoms. In the fifth O2- site, O2- is bonded to four Mg2+ atoms to form OMg4 trigonal pyramids that share a cornercorner with one OMg4 tetrahedra, corners with three OMg5 trigonal bipyramids, corners with four OMg4 trigonal pyramids, and edges with two equivalent OMg5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Mg2+ atoms to form distorted OMg4 trigonal pyramids that share corners with two equivalent OMg4 tetrahedra, corners with three OMg5 trigonal bipyramids, corners with five OMg4 trigonal pyramids, and edges with two equivalent OMg5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Mg2+ atoms to form OMg4 trigonal pyramids that share a cornercorner with one OMg5 trigonal bipyramid, corners with six OMg4 trigonal pyramids, and edges with three OMg5 trigonal bipyramids. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with four OMg5 trigonal bipyramids, corners with four OMg4 trigonal pyramids, an edgeedge with one OMg4 tetrahedra, and edges with five OMg5 trigonal bipyramids. In the ninth O2- site, O2- is bonded to four Mg2+ atoms to form OMg4 trigonal pyramids that share a cornercorner with one OMg5 trigonal bipyramid, corners with six OMg4 trigonal pyramids, and an edgeedge with one OMg5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to four Mg2+ atoms to form distorted OMg4 tetrahedra that share corners with two equivalent OMg4 tetrahedra, corners with seven OMg5 trigonal bipyramids, corners with three OMg4 trigonal pyramids, and an edgeedge with one OMg5 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg4 tetrahedra, corners with four OMg5 trigonal bipyramids, an edgeedge with one OMg5 trigonal bipyramid, and edges with five OMg4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg4 tetrahedra, corners with three OMg5 trigonal bipyramids, edges with three OMg5 trigonal bipyramids, and edges with three OMg4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Fe33C4 by Materials Project

Th3Fe33C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted L-shaped geometry to ten Fe and two C atoms. There are a spread of Th–Fe bond distances ranging from 3.11–3.28 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Th–C bond lengths. In the second Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are a spread of Th–C bond distances ranging from 2.66–2.69 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are two shorter (2.66 Å) and one longer (2.69 Å) Th–C bond lengths. There are thirty-five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the ninth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, faces with nine FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.67 Å. In the tenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eleventh Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.70 Å. In the twelfth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with three FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with six FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.72 Å. In the thirteenth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.71 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two equivalent FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with five FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, faces with ten FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of Fe–Fe bond distances ranging from 2.51–2.66 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.87 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.69 Å. The Fe–C bond length is 1.89 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.65 Å) and one longer (2.70 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.48 Å) and one longer (2.76 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.71 Å. The Fe–C bond length is 1.87 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-seventh Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with seven FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, edges with three FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with seven FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are one shorter (2.65 Å) and one longer (2.73 Å) Fe–Fe bond lengths. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.74 Å. The Fe–C bond length is 1.86 Å. In the thirty-second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fifth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. There are five inequivalent C sites. In the first C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the second C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra, corners with three CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–86°. In the third C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the fourth C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with eighteen FeTh2Fe10 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 86°. In the fifth C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra and corners with four CTh2Fe4 octahedra. The corner-sharing octahedral tilt angles are 85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga4Fe5)4 by Materials Project

Sc3(Fe5Ga4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.33 Å. There are a spread of Sc–Ga bond distances ranging from 2.77–2.97 Å. In the second Sc site, Sc is bonded to ten Fe and eight Ga atoms to form distorted ScGa8Fe10 hexagonal bipyramids that share a cornercorner with one FeSc2Ga5Fe5 cuboctahedra, corners with four equivalent ScGa8Fe10 hexagonal bipyramids, edges with two equivalent FeScGa6Fe4 cuboctahedra, faces with twenty-two FeScGa6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Sc–Fe bond distances ranging from 3.20–3.30 Å. There are a spread of Sc–Ga bond distances ranging from 2.76–2.94 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.31 Å. There are a spread of Sc–Ga bond distances ranging from 2.80–2.99 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sc, four Fe, and six Ga atoms to form distorted FeScGa6Fe4 cuboctahedra that share corners with fifteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, an edgeedge with one ScGa8Fe10 hexagonal bipyramid, faces with seven FeScGa6Fe4 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Fe bond distances ranging from 2.49–2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.57 Å. In the second Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with thirteen FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. In the third Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.58 Å. In the fifth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with seventeen FeScGa6Fe4 cuboctahedra, edges with six FeScGa6Fe4 cuboctahedra, faces with eight FeSc2Ga5Fe5 cuboctahedra, and faces with four equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.47–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.54 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga5Fe5 cuboctahedra, faces with fourteen FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the eighth Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeScGa6Fe4 cuboctahedra, edges with six FeSc2Ga4Fe6 cuboctahedra, and faces with fourteen FeSc2Ga5Fe5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with nine FeScGa6Fe4 cuboctahedra, faces with seven FeScGa6Fe4 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.54–2.59 Å. In the tenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeSc2Ga5Fe5 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeScGa6Fe4 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.64 Å. In the twelfth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, a cornercorner with one ScGa8Fe10 hexagonal bipyramid, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with ten FeScGa6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.52–2.60 Å. In the thirteenth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with five FeSc2Ga6Fe4 cuboctahedra, faces with eleven FeSc2Ga5Fe5 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.53–2.62 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. There are sixteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. The Ga–Ga bond length is 3.02 Å. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.81 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the thirteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fourteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the sixteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 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 1.97–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.84–1.99 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.29 Å. In the sixth 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 2.01–2.27 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the thirteenth 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 1.90–2.78 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.43 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.40 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.19 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.26 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.26 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.35 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.31 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–53°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.42 Å) and five longer (2.43 Å) Rb–O bond lengths. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.92–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.92–2.25 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.92–2.23 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and two longer (2.21 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.15–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.16 Å) and four longer (2.19 Å) Mg–O bond lengths. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.15–2.23 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.13–2.23 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.22 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Hf–O bond lengths. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Rb and five Mg atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.30 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the eighth 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 1.90–2.34 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.39 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.31 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.26 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.30 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.30 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.30 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.22 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBC by Materials Project

SmBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.87–2.99 Å. There are a spread of Sm–C bond distances ranging from 2.51–2.83 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Sm–B bond distances ranging from 2.61–2.98 Å. There are a spread of Sm–C bond distances ranging from 2.56–3.07 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.83 Å. There are a spread of Sm–C bond distances ranging from 2.65–2.71 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.69–2.93 Å. There are a spread of Sm–C bond distances ranging from 2.56–3.00 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to four B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.93 Å. There are a spread of Sm–C bond distances ranging from 2.54–2.95 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Sm and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the third B site, B is bonded in a distorted single-bond geometry to six Sm and one C atom. The B–C bond length is 1.51 Å. In the fourth B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–C bond length. In the fifth B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted octahedral geometry to five Sm and one B atom. In the second C site, C is bonded in a 1-coordinate geometry to five Sm and one B atom. In the third C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms. In the fourth C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.35 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.62 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.44 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.21 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.27 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.34 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.31 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.28 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.23 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.12–2.23 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mo5O17 by Materials Project

Li12Mo5O17 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. There are five inequivalent Mo+4.40+ sites. In the first Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 1.97–2.17 Å. In the second Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mo–O bond distances ranging from 1.84–2.15 Å. In the third Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the fourth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mo–O bond distances ranging from 1.85–2.19 Å. In the fifth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mo–O bond distances ranging from 1.94–2.18 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the third O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form OLi3Mo3 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the seventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi5Mo octahedra and edges with twelve OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two equivalent Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.29–2.34 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.18–2.38 Å. In the third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of V–S bond distances ranging from 2.37–2.63 Å. In the fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of V–S bond distances ranging from 2.26–2.44 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share a cornercorner with one VS6 octahedra, corners with five VS5 trigonal bipyramids, edges with two VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–S bond distances ranging from 2.35–2.71 Å. In the sixth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, edges with three VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of V–S bond distances ranging from 2.29–2.85 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with four VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of V–S bond distances ranging from 2.34–2.56 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, corners with three VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of V–S bond distances ranging from 2.25–2.44 Å. In the ninth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, faces with two VS6 octahedra, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–S bond distances ranging from 2.32–2.84 Å. In the tenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–S bond distances ranging from 2.29–2.43 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, edges with three VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of V–S bond distances ranging from 2.31–2.58 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS5 square pyramid, corners with four VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of V–S bond distances ranging from 2.25–2.47 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.22–2.94 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, a cornercorner with one VS5 square pyramid, corners with three VS5 trigonal bipyramids, edges with two VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, a faceface with one VS6 octahedra, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of V–S bond distances ranging from 2.42–2.64 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with five VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of V–S bond distances ranging from 2.31–2.50 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.77 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with two VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.32–2.46 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS5 square pyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of V–S bond distances ranging from 2.28–2.92 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, a cornercorner with one VS5 square pyramid, corners with four VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–S bond distances ranging from 2.37–2.53 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with five VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, edges with three VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of V–S bond distances ranging from 2.34–2.59 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with three VS6 octahedra, corners with four VS5 trigonal bipyramids, and an edgeedge with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of V–S bond distances ranging from 2.26–2.64 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with three VS6 octahedra, corners with two VS5 trigonal bipyramids, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of V–S bond distances ranging from 2.21–2.49 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.48 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.39–2.66 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.82 Å) and two longer (3.14 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.94–3.27 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.85–3.46 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to four V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(MoO2)12 by Materials Project

Li11(MoO2)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.19–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.22–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.14–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.22–2.35 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.16–2.34 Å. There are six inequivalent Mo+3.08+ sites. In the first Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mo–O bond distances ranging from 2.12–2.22 Å. In the second Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mo–O bond distances ranging from 2.14–2.21 Å. In the third Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mo–O bond distances ranging from 2.13–2.21 Å. In the fourth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 2.17–2.21 Å. In the fifth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mo–O bond distances ranging from 2.17–2.23 Å. In the sixth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with four OLi3Mo3 octahedra, corners with five OLi2Mo3 square pyramids, and edges with eight OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two equivalent OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with eleven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with four OLi3Mo3 octahedra, corners with five OLi2Mo3 square pyramids, edges with seven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with nine OLi3Mo3 octahedra, and edges with three OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eleven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with five OLi3Mo3 octahedra, corners with four OLi2Mo3 square pyramids, and edges with eight OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗