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DOE OSTI2020

Materials Data on Ni7(PO4)6 by Materials Project

Ni7(PO4)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni+2.57+ sites. In the first Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the second Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ni–O bond distances ranging from 1.95–2.03 Å. In the third Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the fourth Ni+2.57+ site, Ni+2.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.33 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ni+2.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.57+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.57+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe5(P2O7)4 by Materials Project

LiFe5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.65 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.98–2.38 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.91–2.49 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.87–2.43 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.45 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.97–2.28 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe5(P2O7)4 by Materials Project

Li6Fe5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.85 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 1.91–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.27 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 2.06–2.73 Å. In the fifth 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 1.88–2.49 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.77 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.31 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.58 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.62 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.38 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe21HO32 by Materials Project

Fe21HO32 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is one shorter (1.91 Å) and three longer (1.93 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with nine FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with nine FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is one shorter (1.79 Å) and three longer (2.00 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with nine FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Fe–O bond distances ranging from 1.80–2.00 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.07 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is two shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2MnO6 by Materials Project

MnTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two TaO6 octahedra, corners with six MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ta–O bond distances ranging from 1.97–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ta–O bond distances ranging from 1.82–2.32 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ta–O bond distances ranging from 1.91–2.15 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 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 eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are four shorter (2.15 Å) and two longer (2.22 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mn–O bond distances ranging from 2.17–2.37 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17(As3O16)2 by Materials Project

Ni17(As3O16)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ni–O bond distances ranging from 2.07–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ni–O bond distances ranging from 2.08–2.17 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ni–O bond distances ranging from 2.11–2.14 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share edges with eleven NiO6 octahedra. There are a spread of As–O bond distances ranging from 1.83–1.91 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi6 octahedra and edges with five ONi4As square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with four ONi4As square pyramids, an edgeedge with one ONi6 octahedra, and edges with four ONi4As square pyramids. In the tenth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with five ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with three ONi4As square pyramids. In the eleventh O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with three ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with four ONi4As square pyramids. In the twelfth O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share a cornercorner with one ONi6 octahedra, corners with two equivalent ONi5 square pyramids, and edges with seven ONi4As square pyramids. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with two ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with four ONi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5O9 by Materials Project

V5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.76–2.15 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.91–2.14 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of V–O bond distances ranging from 1.76–2.16 Å. In the fourth V+3.60+ site, V+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.78–2.19 Å. In the fifth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. In the sixth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of V–O bond distances ranging from 1.90–2.15 Å. In the seventh V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of V–O bond distances ranging from 1.86–2.13 Å. In the eighth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of V–O bond distances ranging from 1.78–2.24 Å. In the ninth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the tenth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the eleventh O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the fifteenth O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four V+3.60+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V7O13 by Materials Project

V7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent V+3.71+ sites. In the first V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the second V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the third V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the fourth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. In the fifth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of V–O bond distances ranging from 1.88–2.13 Å. In the sixth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of V–O bond distances ranging from 1.92–2.03 Å. In the seventh V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of V–O bond distances ranging from 1.77–2.18 Å. In the eighth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of V–O bond distances ranging from 1.79–2.16 Å. In the ninth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.95–2.11 Å. In the tenth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. In the eleventh V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the twelfth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.90–2.12 Å. In the thirteenth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.75–2.18 Å. In the fourteenth V+3.71+ site, V+3.71+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.79–2.19 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fifteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the nineteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to four V+3.71+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the twenty-sixth O2- site, O2- is bonded to four V+3.71+ atoms to form distorted edge-sharing OV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaP4(H2O7)2 by Materials Project

K3NaP4(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.27 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.46 Å) and two longer (2.47 Å) Na–O bond lengths. There are two 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 NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa9ScZn9(SiO3)20 by Materials Project

NaCa9ScZn9(SiO3)20 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Sc–O bond lengths. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fifth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Sc, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Sc, one Zn, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zn, and one Si atom. In the sixth O site, O is bonded to one Ca, two Zn, and one Si atom to form distorted corner-sharing OCaZn2Si trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Sc, one Zn, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twelfth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Zn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the eighteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the nineteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-fourth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-fifth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the thirtieth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Mn22Cr3Cu3O56 by Materials Project

Li14Cr3Mn22Cu3O56 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.00 Å) and one longer (2.05 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the fourteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is two shorter (1.96 Å) and four longer (1.98 Å) Mn–O bond length. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.11 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.10 Å) Cu–O bond lengths. There are forty-two inequivalent O sites. In the first O site, O is bonded to one Li, one Cr, and two Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the second O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Cr, one Mn, and one Cu atom. In the fourth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted corner-sharing OLiMn2Cr trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Mn, and one Cu atom. In the sixth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the seventh O site, O is bonded to one Li, one Cr, and two Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with seven OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the eighth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with six OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the tenth O site, O is bonded to one Li, two equivalent Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two equivalent OLiMn2Cu trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the twelfth O site, O is bonded to one Li, two Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two OLiMn2Cu trigonal pyramids. In t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti8Ni(PO5)8 by Materials Project

Li6Ti8Ni(PO5)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.74–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ti–O bond distances ranging from 1.73–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.74–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ti–O bond distances ranging from 1.73–2.24 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. 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 NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There is three shorter (1.55 Å) and one longer (1.56 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 NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CrSe4 by Materials Project

Nb2CrSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Nb–Se bond distances ranging from 2.58–2.87 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.57 Å) and four longer (2.62 Å) Cr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nb+2.50+ and one Cr3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Nb+2.50+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (3.46 Å) and three longer (3.47 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.47 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are two shorter (3.33 Å) and four longer (3.35 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Sr–I bond distances ranging from 3.32–3.34 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLu2O4 by Materials Project

BaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.92 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.23–2.29 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form distorted edge-sharing OBa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Y3O12 by Materials Project

Gd5Y3O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.31–2.38 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.37 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.30–2.39 Å. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five GdO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are five shorter (2.31 Å) and one longer (2.32 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids. In the third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids. In the sixth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.93–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 2.02 Å. There are a spread of Cu–F bond distances ranging from 1.99–2.36 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.37 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. The Cu–O bond length is 1.88 Å. There are a spread of Cu–F bond distances ranging from 1.98–2.21 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–F bond distances ranging from 1.96–2.29 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–F bond distances ranging from 1.95–2.33 Å. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Sb2O7 by Materials Project

Tm2Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Tm–O bond distances ranging from 2.25–2.33 Å. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.44 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Sb–O bond distances ranging from 2.18–2.61 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TmO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. There are a spread of Sb–O bond distances ranging from 1.92–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Tm3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.

36 MATERIALS SCIENCE↗