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DOE OSTI2020

Materials Data on Ca3Mn2SbO9 by Materials Project

Ca3Mn2SbO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. There are five inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Mn+4.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with four OCa2Sb2 tetrahedra and edges with three OCa2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted OCa2Sb2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with two equivalent OCa3Mn2 square pyramids and corners with four OCa2MnSb tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the tenth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2Sb2 tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2MnSb tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5Sn3O16 by Materials Project

Li4Mn5Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 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 four SnO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.14 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 1.81–2.05 Å. In the third 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 1.80–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.97–2.05 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with six OLiMnSn2 tetrahedra and a cornercorner with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with six OLiMn2Sn tetrahedra and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLiMnSn2 tetrahedra and an edgeedge with one OLiMn2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn2Sn tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two OLiMn2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5V3O16 by Materials Project

Li4V3Mn5O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 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 four VO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.97 Å) Li–O bond length. In the third 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 1.80–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five VO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. There are five inequivalent Mn+2.60+ sites. In the first Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the second Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. In the third Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 1.99–2.34 Å. In the fourth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent OLiMnV2 tetrahedra, a cornercorner with one OLiMn2V trigonal pyramid, and edges with two OLiMn2V trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with five OLiMnV2 tetrahedra, an edgeedge with one OLiMnV2 tetrahedra, and an edgeedge with one OLiMn2V trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted corner-sharing OLiMnV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2V trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Mn+2.60+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+2.60+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form distorted OLiMn2V tetrahedra that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+2.60+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMn2V tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5Te3O16 by Materials Project

Li4Mn5Te3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 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 four TeO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TeO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.81–2.07 Å. In the third 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 1.84–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with five TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.56 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with four TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mn–O bond distances ranging from 2.14–2.24 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TeO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TeO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Te–O bond distances ranging from 2.06–2.29 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five MnO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share corners with four OLiMn2Te tetrahedra and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share a cornercorner with one OLiMn2Te tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn2Te tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share a cornercorner with one OLiMn2Te tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn2Te tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share corners with three OLiMn2Te tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with three OLiMn2Te tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn2Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnRe3B2 by Materials Project

Re3MnB2 is Khatyrkite-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded in a 7-coordinate geometry to one Re, two equivalent Mn, and four B atoms. The Re–Re bond length is 2.62 Å. Both Re–Mn bond lengths are 2.58 Å. There are two shorter (2.33 Å) and two longer (2.35 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 4-coordinate geometry to six Mn and four B atoms. There are four shorter (2.90 Å) and two longer (2.91 Å) Re–Mn bond lengths. All Re–B bond lengths are 2.29 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to two Mn and four B atoms. Both Re–Mn bond lengths are 2.86 Å. There are two shorter (2.35 Å) and two longer (2.36 Å) Re–B bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. The Mn–Mn bond length is 2.56 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are two shorter (2.58 Å) and two longer (2.86 Å) Mn–Re bond lengths. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are a spread of Mn–Re bond distances ranging from 2.58–2.91 Å. The Mn–Mn bond length is 2.56 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are a spread of Mn–Re bond distances ranging from 2.58–2.91 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to six Re, two equivalent Mn, and two equivalent B atoms. Both B–B bond lengths are 2.26 Å. In the second B site, B is bonded in a 10-coordinate geometry to six Re, two equivalent Mn, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Si6O25 by Materials Project

Mn8Si6O25 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.98 Å) and two longer (2.01 Å) Mn–O bond length. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.22 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are two shorter (1.88 Å) and four longer (2.17 Å) Mn–O bond lengths. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.64 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Mn–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.25+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.25+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.25+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.66 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.83 Å) and three longer (1.94 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.12 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.54 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.39 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.39 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3Al2(HO2)6 by Materials Project

LiMn3Al2(HO2)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with five AlO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with five AlO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three LiO6 octahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three LiO6 octahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.67+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2HO4 by Materials Project

Mn2O4H crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn2O4 by Materials Project

NaMn2O4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.68 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 square pyramids, corners with two equivalent ONa2Mn3 trigonal bipyramids, a cornercorner with one ONaMn3 trigonal pyramid, an edgeedge with one ONa3Mn3 octahedra, an edgeedge with one ONa2Mn3 square pyramid, and an edgeedge with one ONaMn3 trigonal pyramid. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with six ONa2Mn3 square pyramids, a cornercorner with one ONaMn3 trigonal pyramid, an edgeedge with one ONa3Mn3 octahedra, an edgeedge with one ONa2Mn3 trigonal bipyramid, and an edgeedge with one ONaMn3 trigonal pyramid. In the third O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with three equivalent ONa2Mn3 square pyramids, corners with two equivalent ONaMn3 trigonal pyramids, an edgeedge with one ONa3Mn3 octahedra, edges with four ONa2Mn3 square pyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form ONa2Mn3 square pyramids that share corners with three equivalent ONa3Mn3 octahedra, corners with two equivalent ONaMn3 trigonal pyramids, edges with three ONa2Mn3 square pyramids, edges with two equivalent ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three equivalent ONa2Mn3 trigonal bipyramids, corners with two ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, and edges with three ONa2Mn3 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and three Mn+3.50+ atoms to form distorted ONa3Mn3 octahedra that share corners with three equivalent ONa2Mn3 square pyramids, edges with six ONa2Mn3 square pyramids, an edgeedge with one ONa2Mn3 trigonal bipyramid, and edges with two ONaMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, edges with three ONa2Mn3 square pyramids, and an edgeedge with one ONa2Mn3 trigonal bipyramid. In the twelfth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, edges with three ONa2Mn3 square pyramids, and an edgeedge with one ONa2Mn3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O4 by Materials Project

LiMn2O4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.46 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with eight MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with eight MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLi2Mn3 square pyramids, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two OLiMn3 trigonal pyramids, an edgeedge with one OLi3Mn3 octahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent OLi3Mn3 octahedra, corners with two OLiMn3 trigonal pyramids, edges with two OLi2Mn3 square pyramids, an edgeedge with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLiMn3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 9–12°. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent OLi2Mn3 trigonal bipyramids, corners with two OLiMn3 trigonal pyramids, an edgeedge with one OLi3Mn3 octahedra, and edges with two OLi2Mn3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Mn+3.50+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two equivalent OLi3Mn3 octahedra, an edgeedge with one OLi2Mn3 square pyramid, an edgeedge with one OLi2Mn3 trigonal bipyramid, and edges with two OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and three Mn+3.50+ atoms to form OLi3Mn3 octahedra that share corners with three equivalent OLiMn3 trigonal pyramids, edges with four OLi2Mn3 square pyramids, edges with two equivalent OLi2Mn3 trigonal bipyramids, and edges with two OLiMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Mn+3.50+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two OLi2Mn3 square pyramids, corners with five OLiMn3 trigonal pyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Li1+ and three Mn+3.50+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two equivalent OLi3Mn3 octahedra, an edgeedge with one OLi2Mn3 square pyramid, an edgeedge with one OLi2Mn3 trigonal bipyramid, and edges with two OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.63 Å. There are four inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.32 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Mn8Si by Materials Project

Zr3Mn8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr, twelve Mn, and three equivalent Si atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.77–2.86 Å. All Zr–Si bond lengths are 2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.03 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.92 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, twelve Mn, and one Si atom. There are a spread of Zr–Mn bond distances ranging from 2.82–3.00 Å. The Zr–Si bond length is 2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, six Mn, and three equivalent Si atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr3Mn6Si3 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.48 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.84 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn6Si3 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr, six Mn, and two equivalent Si atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.82 Å. In the fourth Mn site, Mn is bonded to five Zr, six Mn, and one Si atom to form MnZr5Mn6Si cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.54 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.82 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6HO12 by Materials Project

Mn6HO12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.83+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3O6 by Materials Project

LiMn3O6 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(FeO3)4 by Materials Project

Mn5(FeO3)4 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Mn–O bond distances ranging from 2.07–2.11 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the fourth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the fifth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the sixth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.25 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are five shorter (2.06 Å) and one longer (2.07 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.08 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+2.40+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+2.40+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn3O6 by Materials Project

NaMn3O6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.30 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.30 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗