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DOE OSTI2020

Materials Data on Ba2Nd2Co4O11 by Materials Project

Ba2Nd2Co4O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.08 Å. Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.72 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.83–2.01 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.84–2.14 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form distorted edge-sharing OBa4Co2 octahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Co12As7 by Materials Project

Mg2Co12As7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six As3- atoms to form distorted MgAs6 pentagonal pyramids that share corners with twelve CoAs4 tetrahedra, corners with six CoAs5 trigonal bipyramids, edges with ten CoAs4 tetrahedra, edges with two CoAs5 trigonal bipyramids, and faces with two equivalent MgAs6 pentagonal pyramids. There are a spread of Mg–As bond distances ranging from 2.81–2.91 Å. In the second Mg2+ site, Mg2+ is bonded to six As3- atoms to form distorted MgAs6 pentagonal pyramids that share corners with twelve CoAs4 tetrahedra, corners with six CoAs5 trigonal bipyramids, edges with nine CoAs4 tetrahedra, edges with three CoAs5 trigonal bipyramids, and faces with two equivalent MgAs6 pentagonal pyramids. There are a spread of Mg–As bond distances ranging from 2.84–2.87 Å. There are twelve inequivalent Co+1.42+ sites. In the first Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent MgAs6 pentagonal pyramids, corners with nine CoAs4 tetrahedra, corners with five CoAs5 trigonal bipyramids, edges with three MgAs6 pentagonal pyramids, edges with four CoAs4 tetrahedra, and an edgeedge with one CoAs5 trigonal bipyramid. There are a spread of Co–As bond distances ranging from 2.31–2.41 Å. In the second Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent MgAs6 pentagonal pyramids, corners with twelve CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, edges with three MgAs6 pentagonal pyramids, edges with three CoAs4 tetrahedra, and edges with two equivalent CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.29–2.38 Å. In the third Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent MgAs6 pentagonal pyramids, corners with twelve CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, edges with three MgAs6 pentagonal pyramids, edges with three CoAs4 tetrahedra, and edges with two equivalent CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.26–2.36 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent MgAs6 pentagonal pyramids, corners with nine CoAs4 tetrahedra, corners with five CoAs5 trigonal bipyramids, edges with three MgAs6 pentagonal pyramids, edges with four CoAs4 tetrahedra, and an edgeedge with one CoAs5 trigonal bipyramid. There are a spread of Co–As bond distances ranging from 2.30–2.42 Å. In the fifth Co+1.42+ site, Co+1.42+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with six MgAs6 pentagonal pyramids, corners with ten CoAs4 tetrahedra, edges with two equivalent MgAs6 pentagonal pyramids, edges with eight CoAs4 tetrahedra, and edges with two equivalent CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.34–2.59 Å. In the sixth Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four MgAs6 pentagonal pyramids, corners with eight CoAs4 tetrahedra, corners with four CoAs5 trigonal bipyramids, an edgeedge with one MgAs6 pentagonal pyramid, edges with four CoAs4 tetrahedra, and edges with three CoAs5 trigonal bipyramids. There are two shorter (2.30 Å) and two longer (2.32 Å) Co–As bond lengths. In the seventh Co+1.42+ site, Co+1.42+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with four MgAs6 pentagonal pyramids, corners with nine CoAs4 tetrahedra, corners with three equivalent CoAs5 trigonal bipyramids, edges with two MgAs6 pentagonal pyramids, edges with eight CoAs4 tetrahedra, and edges with two equivalent CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.41–2.59 Å. In the eighth Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with ten CoAs4 tetrahedra, corners with six CoAs5 trigonal bipyramids, edges with two equivalent MgAs6 pentagonal pyramids, edges with three CoAs4 tetrahedra, and edges with three CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.27–2.42 Å. In the ninth Co+1.42+ site, Co+1.42+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with two equivalent MgAs6 pentagonal pyramids, corners with eleven CoAs4 tetrahedra, corners with three equivalent CoAs5 trigonal bipyramids, an edgeedge with one MgAs6 pentagonal pyramid, edges with seven CoAs4 tetrahedra, and edges with four equivalent CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.40–2.66 Å. In the tenth Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with six MgAs6 pentagonal pyramids, corners with eight CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, an edgeedge with one MgAs6 pentagonal pyramid, edges with four CoAs4 tetrahedra, and edges with three CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.30–2.32 Å. In the eleventh Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with fourteen CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, edges with two equivalent MgAs6 pentagonal pyramids, an edgeedge with one CoAs4 tetrahedra, and edges with five CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.25–2.33 Å. In the twelfth Co+1.42+ site, Co+1.42+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with six MgAs6 pentagonal pyramids, corners with eight CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, an edgeedge with one MgAs6 pentagonal pyramid, edges with four CoAs4 tetrahedra, and edges with three equivalent CoAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.30–2.33 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.42+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mn3O6 by Materials Project

Mg2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, edges with three equivalent MnO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with eight equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.18 Å) and two longer (2.28 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–75°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+2.67+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with two equivalent OMg3Mn2 square pyramids, corners with four equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with three equivalent OMg3Mn2 square pyramids, edges with two equivalent OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Mn+2.67+ atoms to form distorted OMgMn3 tetrahedra that share corners with five equivalent OMg3Mn2 square pyramids, corners with three equivalent OMgMn3 tetrahedra, corners with four equivalent OMg2Mn3 trigonal bipyramids, an edgeedge with one OMg3Mn2 square pyramid, and edges with two equivalent OMg2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Mg2+ and two equivalent Mn+2.67+ atoms to form OMg3Mn2 square pyramids that share corners with five equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with four equivalent OMg3Mn2 square pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi3P2 by Materials Project

LiNi3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with three LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.71–2.84 Å. In the second Li1+ site, Li1+ is bonded to five P3- atoms to form LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.54 Å. In the third Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.44–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with four LiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one LiP5 square pyramid, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.70–2.75 Å. In the fifth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two LiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.78 Å. In the sixth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two NiP5 square pyramids, corners with three LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.84 Å. In the seventh Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.56 Å. In the eighth Li1+ site, Li1+ is bonded to five P3- atoms to form LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.55 Å. In the ninth Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, edges with two equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.41–2.55 Å. In the tenth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.76 Å. In the eleventh Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent NiP5 square pyramids, corners with four LiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one LiP5 square pyramid, an edgeedge with one NiP5 square pyramid, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.71–2.76 Å. In the twelfth Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, edges with two equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.42–2.55 Å. There are thirty inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, a cornercorner with one NiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.30 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.29 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.29 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, a cornercorner with one NiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.27 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.29 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.18 Å) and three longer (2.29 Å) Ni–P bond lengths. In the seventh Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.29 Å. In the eighth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.29 Å. In the ninth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.75 Å. In the tenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.28 Å. In the eleventh Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.29 Å. In the twelfth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.28 Å) Ni–P bond lengths. In the thirteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. In the fourteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with three NiP4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fifteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the sixteenth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.32–2.72 Å. In the seventeenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Nb3Cr2O16 by Materials Project

Li4Ti3Nb3Cr2O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four TiO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.04 Å. In the third 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 1.80–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four NbO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Nb–O bond distances ranging from 2.02–2.08 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Nb–O bond distances ranging from 2.04–2.15 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.08–2.15 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.06–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr2+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Nb tetrahedra and edges with two equivalent OLiTiNbCr tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb4+ atom to form distorted corner-sharing OLiTi2Nb tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Nb4+ atoms to form distorted corner-sharing OLiTiNb2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLiTiNbCr tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb4+, and one Cr2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLiTiNbCr tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb4+, and one Cr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe9CoO20 by Materials Project

Li6Fe9CoO20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.04–2.45 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. In the fourth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four equivalent OLi2Fe2Co square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded in a see-saw-like geometry to one Li and three Fe atoms. In the third O site, O is bonded in a see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the fifth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the sixth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the tenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the sixteenth O site, O is bonded to three Li, two equivalent Fe, and one Co atom to form OLi3Fe2Co octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the seventeenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe2Co octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the eighteenth O site, O is bonded in a see-saw-like geometry to one Li, one Fe, and two equivalent Co atoms. In the nineteenth O site, O is bonded in a see-saw-like geometry to one Li, one Fe, and two equivalent Co atoms. In the twentieth O site, O is bonded to two equivalent Li, two equivalent Fe, and one Co atom to form OLi2Fe2Co square pyramids that share a cornercorner with one OLi3Fe2Co octahedra, corners with four equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5GdO4 by Materials Project

Na5GdO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four equivalent GdO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.23 Å) and two longer (2.54 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and edges with two NaO4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. All Na–O bond lengths are 2.38 Å. In the sixth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra and edges with six NaO4 tetrahedra. All Na–O bond lengths are 2.43 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with twelve NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Gd–O bond distances ranging from 2.21–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form distorted ONa5Gd octahedra that share corners with two equivalent ONa5Gd octahedra, a cornercorner with one ONa6Gd pentagonal bipyramid, edges with four equivalent ONa5Gd octahedra, and edges with two equivalent ONa6Gd pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–68°. In the second O2- site, O2- is bonded to six Na1+ and one Gd3+ atom to form distorted ONa6Gd pentagonal bipyramids that share corners with two equivalent ONa5Gd octahedra, edges with four equivalent ONa5Gd octahedra, and edges with five equivalent ONa6Gd pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Hg by Materials Project

Mg5Hg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Hg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Hg bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Hg bond lengths are 3.16 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg9Hg3 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Hg bond lengths are 3.16 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Hg bond lengths are 3.16 Å. In the ninth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are three shorter (3.14 Å) and five longer (3.16 Å) Mg–Mg bond lengths. All Mg–Hg bond lengths are 3.16 Å. Hg is bonded to twelve Mg atoms to form HgMg12 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with six equivalent HgMg12 cuboctahedra, edges with twelve MgMg10Hg2 cuboctahedra, and faces with twenty MgMg10Hg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3LaBi2 by Materials Project

Li3LaBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent LiLi6La2Bi6 cuboctahedra, corners with three equivalent LaLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent LaLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent LiLi6La2Bi6 cuboctahedra, faces with three equivalent LaLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. All Li–Li bond lengths are 2.97 Å. There are three shorter (2.86 Å) and one longer (2.98 Å) Li–Bi bond lengths. In the second Li site, Li is bonded to six equivalent Li, two equivalent La, and six equivalent Bi atoms to form distorted LiLi6La2Bi6 cuboctahedra that share corners with two equivalent LiLi6La2Bi6 cuboctahedra, corners with twelve equivalent LaLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, faces with six equivalent LiLi6La2Bi6 cuboctahedra, faces with two equivalent LaLi2Bi6 octahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Both Li–La bond lengths are 3.79 Å. All Li–Bi bond lengths are 3.33 Å. La is bonded to two equivalent Li and six equivalent Bi atoms to form LaLi2Bi6 octahedra that share corners with twelve equivalent LiLi6La2Bi6 cuboctahedra, corners with two equivalent LaLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent LaLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with two equivalent LiLi6La2Bi6 cuboctahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All La–Bi bond lengths are 3.36 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5V3Mo5O24 by Materials Project

K3Na5V3Mo5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.95 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.96 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.98 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.67+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with three OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two V+4.67+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourteenth O2- site, O2- is bonded to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the sixteenth O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the nineteenth O2- site, O2- is bonded to three K1+, one Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK3NaVMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK3NaV2 octahedra, and faces with three OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo+5.20+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the twenty-third O2- site, O2- is bonded to three K1+, one Na1+, and two V+4.67+ atoms to form distorted OK3NaV2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fourth O2- site, O2- is bonded to four Na1+ and two V+4.67+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK3NaV2 octahedra and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.98–2.50 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mn–O bond distances ranging from 1.83–2.08 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.94–2.21 Å. In the fourth Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with three equivalent OLi3Co3 octahedra and edges with eleven OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the sixth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with three equivalent OLi5Mn octahedra and edges with eleven OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with eight OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–22°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with ten OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn2+, and one Co4+ atom. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with ten OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.14 Å) and two longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are four shorter (2.06 Å) and two longer (2.26 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.92–2.23 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAl4Ni15 by Materials Project

TaNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are four shorter (2.53 Å) and eight longer (2.56 Å) Ta–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.53 Å. In the fourth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.54 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.51 Å. In the seventh Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, a faceface with one TaNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa3Fe10C by Materials Project

LaFe10Ga3C crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a distorted linear geometry to ten Fe, six Ga, and two equivalent C atoms. There are a spread of La–Fe bond distances ranging from 3.46–3.51 Å. There are a spread of La–Ga bond distances ranging from 3.38–3.43 Å. There are one shorter (2.88 Å) and one longer (2.89 Å) La–C bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, three Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.60 Å. There are two shorter (2.57 Å) and one longer (2.66 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe, three Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.67 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to ten Fe and two equivalent Ga atoms to form FeGa2Fe10 cuboctahedra that share corners with four FeLa2Ga3Fe7 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with ten FeLa2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.49 Å. Both Fe–Ga bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded to eight Fe and four Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with six FeLa2Ga4Fe6 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with ten FeLa2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.42 Å) and two longer (2.43 Å) Fe–Fe bond lengths. There are two shorter (2.58 Å) and two longer (2.59 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent La, seven Fe, and three Ga atoms to form distorted FeLa2Ga3Fe7 cuboctahedra that share corners with ten FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga4Fe6 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with ten FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. There are one shorter (2.55 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded to two equivalent La, six Fe, and four Ga atoms to form distorted FeLa2Ga4Fe6 cuboctahedra that share corners with ten FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with six FeLa2Ga3Fe7 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with nine FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 75°. There are two shorter (2.57 Å) and one longer (2.60 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.51–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent La, seven Fe, and three Ga atoms to form distorted FeLa2Ga3Fe7 cuboctahedra that share corners with twelve FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga2Fe8 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with eight FeGa4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are one shorter (2.55 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.52 Å) and two longer (2.60 Å) Fe–Ga bond lengths. In the eighth Fe site, Fe is bonded to two equivalent La, eight Fe, and two Ga atoms to form distorted FeLa2Ga2Fe8 cuboctahedra that share corners with ten FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga3Fe7 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with nine FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are two shorter (2.59 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Ga bond lengths. In the ninth Fe site, Fe is bonded to two equivalent La, nine Fe, and one Ga atom to form distorted FeLa2GaFe9 cuboctahedra that share corners with thirteen FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with two equivalent FeLa2Ga4Fe6 cuboctahedra, faces with eleven FeGa4Fe8 cuboctahedra, and faces with two equivalent CLa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 63°. The Fe–Ga bond length is 2.72 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. The Ga–Ga bond length is 2.83 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and ten Fe atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. C is bonded to two equivalent La and four Fe atoms to form distorted CLa2Fe4 octahedra that share corners with fourteen FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with eight FeLa2Ga2Fe8 cuboctahedra, and faces with two equivalent FeLa2GaFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NaNb5O15 by Materials Project

K4NaNb5O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.73–3.07 Å. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eight KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the sixth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the seventh K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. In the eighth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eight KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.02 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ScTi2BiO9 by Materials Project

Ba2ScTi2BiO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BiO12 cuboctahedra, corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent BiO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.79–2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, two equivalent Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.09–2.22 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, a cornercorner with one MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.09–2.17 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 five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mn–O bond distances ranging from 1.82–2.05 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.75–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.89–2.19 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the second O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗