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DOE OSTI2020

Materials Data on Li2MnVP2(HO5)2 by Materials Project

Li2VMnP2(HO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.99–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. There are six 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, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 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, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six 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 0.99 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. In the fourth 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 fifth 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 sixth 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 thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Mn2+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two V4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnVP2(HO5)2 by Materials Project

Li2VMnP2(HO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.99–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two VO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 2.00–2.21 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–56°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. 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. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Mn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two V4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. There are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.16 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.22 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.27 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.15 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.24 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.23 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with three OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.33+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with five OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnVP2(HO5)2 by Materials Project

Li2VMnP2(HO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.99–2.13 Å. There are six 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, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–56°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–55°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 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, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–56°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six 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 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. In the fourth 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 fifth 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 sixth 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 thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Mn2+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two V4+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. The Mn–O bond length is 2.01 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.14–2.19 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.21 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.95 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.14 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.26 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There is one shorter (1.88 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.37 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.32 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.32 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. Both Mn–O bond lengths are 1.97 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.37 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is one shorter (1.90 Å) and one longer (1.91 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.42 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Cu9S8(ClO18)2 by Materials Project

K8Cu9S8(O18Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. The K–Cl bond length is 3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.31 Å. The K–Cl bond length is 3.18 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.32 Å. The K–Cl bond length is 3.19 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. The K–Cl bond length is 3.18 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. The K–Cl bond length is 3.18 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two Cl1- atoms to form CuCl2O4 octahedra that share corners with four SO4 tetrahedra. All Cu–O bond lengths are 2.59 Å. Both Cu–Cl bond lengths are 2.19 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.37 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrFe3O8 by Materials Project

Li2CrFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There is one shorter (1.96 Å) and three longer (2.03 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–1.93 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–1.93 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCd6C12BrO26 by Materials Project

RbCd6C12O24BrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one RbCd6C12O24Br framework. In the RbCd6C12O24Br framework, Rb1+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.15 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.98 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.97 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.98 Å. There are eleven inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the seventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the ninth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–C bond length is 1.28 Å. The O–Br bond length is 3.23 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. The O–C bond length is 1.25 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. Br1- is bonded in a distorted octahedral geometry to six Cd2+ and twelve O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.15 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.14 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.57 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.95 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.58 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. There are twenty-four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.82 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the ninth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the tenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the eleventh Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the thirteenth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.83 Å. In the fourteenth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the sixteenth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.85 Å. In the nineteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twentieth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the twenty-first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twenty-fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn12Ni3O32 by Materials Project

Li9Mn12Ni3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. All Li–O bond lengths are 2.11 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are twelve inequivalent Mn+4.08+ sites. In the first Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the third Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the fourth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fifth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the sixth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the seventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the ninth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the tenth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the eleventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the twelfth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.08 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn3 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLiMn2Ni trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with nine OLiMn3 trigonal pyramids and an edgeedge with one OLiMn2Ni trigonal pyramid. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with ten OLiMn3 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with ten OLiMn3 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with eight OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Ni trigonal pyramids and edges with three OLi2Mn2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with nine OLiMn3 trigonal pyramids and edges with three OLi2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn3 trigonal pyramids and edges with three OLi2Mn2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnV(P2O7)2 by Materials Project

LiVMn(P2O7)2 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 in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 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, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 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 1.49–1.62 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, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2V16Mo2O45 by Materials Project

Na2V16Mo2O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.86 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.80 Å. There are sixteen inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.00 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.99 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.00 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.01 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.02 Å. In the seventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. In the ninth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.39 Å. In the tenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.34 Å. In the eleventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. In the twelfth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.35 Å. In the thirteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.26 Å. In the fourteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. In the fifteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. In the sixteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.25 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Mo4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three V5+ and one Mo4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to one V5+ and one Mo4+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one V5+ and one Mo4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one Mo4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Mo4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one Mo4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one V5+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-first O2- site, O2- is bonded in a trigonal planar geometry to three V5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Mo4+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Mo4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3NiO8 by Materials Project

Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.11 Å. There are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Ni–O bond distances ranging from 1.96–1.99 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Ni–O bond distances ranging from 1.96–1.99 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There is three shorter (1.96 Å) and one longer (2.03 Å) Ni–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with eight OLiMn2Ni trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with ten OLiMn2Ni trigonal pyramids and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form distorted OMn3Ni trigonal pyramids that share corners with seven OLiMn3 trigonal pyramids and edges with three OLiMn2Ni trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with five OLiMn3 trigonal pyramids and edges with three OMn3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OMn3Ni trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with eight OMn3Ni trigonal pyramids and edges with three OLiMn2Ni trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with five OLiMn2Ni trigonal pyramids and edges with three OMn3Ni trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with ten OLiMn2Ni trigonal pyramids and an edgeedge with one OLi2Mn2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Ni trigonal pyramids and an edgeedge with one OLiMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eight OLiMn2Ni trigonal pyramids and an edgeedge with one OLiMn3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with seven OMn3Ni trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with six OLiMn2Ni trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and an edgeedge with one OLiMn2Ni trigonal pyramid. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.38 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.44 Å. In the third 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 2.15–2.52 Å. In the fourth 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 2.08–2.51 Å. In the fifth 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 2.18–2.45 Å. In the sixth 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 2.12–2.51 Å. In the seventh 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 2.16–2.50 Å. In the eighth 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 2.07–2.57 Å. In the ninth 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 2.10–2.52 Å. In the tenth 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 2.16–2.51 Å. In the eleventh 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 2.19–2.44 Å. In the twelfth 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 2.18–2.36 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.17 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.17 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted 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 1.93–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.36 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.36 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted 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 1.94–2.40 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2MnP trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-ninth O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF6 by Materials Project

Li2VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Li–F bond distances ranging from 2.02–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Li–F bond distances ranging from 2.00–2.36 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.54 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.46 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Li–F bond distances ranging from 1.99–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.62 Å. In the tenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Li–F bond distances ranging from 2.00–2.44 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–F bond distances ranging from 1.85–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.90–1.98 Å. In the fourteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–F bond distances ranging from 1.95–2.39 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with three LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.84–1.95 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of V–F bond distances ranging from 1.83–1.98 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with two LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–F bond distances ranging from 1.82–2.00 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–F bond distances ranging from 1.80–2.01 Å. In the seventh V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of V–F bond distances ranging from 1.84–1.97 Å. In the eighth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of V–F bond distances ranging from 1.80–1.95 Å. There are forty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V4+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the thirty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-seventh F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the thirty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-second F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the forty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the forty-fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the forty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Nb34O52 by Materials Project

Sr7Nb34O52 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with two SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.78–3.15 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with three SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.82–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.85–2.96 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with three SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.72–3.14 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.73–3.13 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.07 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.08 Å. There are twenty-one inequivalent Nb sites. In the first Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and a faceface with one SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.16 Å. In the second Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.17 Å. In the third Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. In the fourth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.15 Å. In the fifth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.16 Å. In the sixth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Nb–O bond distances ranging from 2.03–2.15 Å. In the seventh Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.19 Å. In the eighth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.18 Å. In the ninth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 2.07–2.17 Å. In the tenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. In the twelfth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.17 Å. In the thirteenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–O bond distances ranging from 2.06–2.14 Å. In the fourteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.17 Å. In the fifteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.16 Å. In the sixteenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 2.05–2.15 Å. In the seventeenth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.15 Å. In the eighteenth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.15 Å. In the nineteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.17 Å. In the twentieth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.06–2.17 Å. In the twenty-first Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.16 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fifth O site, O is bonded in a square co-planar geometry to four Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the seventh O site, O is bonded in a T-shaped geometry to three Nb atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the eleventh O site, O is bonded in a square co-planar geometry to four Nb atoms. In the twelfth O site, O is bonded in a square co-planar geometry to four Nb atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fifteenth O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the sixteenth O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with five OSr2Nb3 trigonal bipyramids, and an edgeedge with one OSr2Nb3 trigonal bipyramid. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to one Sr and three Nb atoms. In the eighteenth O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the nineteenth O site, O is bonded in a distorted linear geometry to three Sr and two Nb atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to three Sr and two Nb atoms. In the twenty-third O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with seven OSr2Nb3 trigonal bipyramids, an edgeedge with one OSr2Nb3 trigonal bipyramid, and a faceface with one OSr2Nb3 trigonal bipyramid. In the twenty-fourth O site, O is bonded to three Sr and two equivalent Nb atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the twenty-fifth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to two Sr and three Nb atoms. In the twenty-seventh O site, O is bonded in a distorted linear geometry to four Sr and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to four Sr and two Nb atoms. In the thirty-first O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the thirty-second O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share corners with five OSr2Nb3 trigonal bipyramids, an edgeedge with one OSr3Nb2 square pyramid, and edges with two equivalent OSr2Nb3 trigonal bipyramids. In the thirty-third O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with five OSr2Nb3 trigonal bipyramids, edges with two OSr2Nb3 trigonal b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5(PO5)3 by Materials Project

Bi5(PO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–3.00 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.00 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.75 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.75 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.05 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.83 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.80 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.71 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li47(CoO4)8 by Materials Project

Li47(CoO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-seven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the eleventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the thirteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the fourteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the sixteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the eighteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the twenty-second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the twenty-third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the twenty-fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the twenty-fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the twenty-sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the twenty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the twenty-eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the twenty-ninth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the thirtieth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the thirty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. In the thirty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the thirty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the thirty-fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the thirty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the thirty-sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the thirty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the thirty-eighth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the thirty-ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that s

36 MATERIALS SCIENCE↗