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DOE OSTI2020

Materials Data on LiMnPO4F by Materials Project

LiMnPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two MnO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. The Li–F bond length is 2.05 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.45 Å. The Li–F bond length is 2.37 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two MnO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.86–2.10 Å. There are one shorter (2.14 Å) and one longer (2.27 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two MnO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. The Li–F bond length is 2.07 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.88–2.37 Å. The Li–F bond length is 2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. The Li–F bond length is 2.54 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two MnO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. The Li–F bond length is 1.99 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.65 Å. There are one shorter (1.96 Å) and one longer (2.50 Å) Li–F bond lengths. There are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent MnO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.26 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent MnO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. There are one shorter (2.11 Å) and one longer (2.19 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are one shorter (2.12 Å) and one longer (2.34 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.20 Å. There is one shorter (1.91 Å) and one longer (1.97 Å) Mn–F bond length. In the fifth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent MnO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.14 Å. There are one shorter (2.09 Å) and one longer (2.21 Å) Mn–F bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent MnO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. There is one shorter (1.90 Å) and one longer (1.96 Å) Mn–F bond length. In the seventh Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent MnO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Mn–F bond lengths. In the eighth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent MnO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.12 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Mn–F bond lengths. 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 four MnO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn3+, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo3O8 by Materials Project

Li2TiCo3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.09 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.12 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.12 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–2.05 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.08 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiTiCo2 trigonal pyramids and an edgeedge with one OLiCo3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra and corners with three OLiTiCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra and corners with two OLiTiCo2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with two OLiTiCo2 trigonal pyramids, and an edgeedge with one OLiCo3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra and a cornercorner with one OLiTiCo2 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrFe3O8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3WO8 by Materials Project

Li2WFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.97–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.08 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the tenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the eleventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the twelfth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe2W trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form distorted OLiFe2W trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, corners with three OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra and corners with three OLiFe2W trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form distorted OLiFe2W trigonal pyramids that share corners with two OLiFe3 tetrahedra, corners with two OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with two OLiFe3 tetrahedra, corners with two OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe2W trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra and corners with four OLiFe2W trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3O4 by Materials Project

Fe3O4 is Hausmannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.18 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.12 Å. In the tenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the eleventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the twelfth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the thirteenth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. In the fourteenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fifteenth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the sixteenth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the seventeenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the eighteenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the nineteenth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the twentieth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the twenty-first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.12 Å. In the twenty-second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.17 Å. In the twenty-third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the twenty-fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnP2O7 by Materials Project

LiMnP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with three PO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with three PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.37 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.52 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.81–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.79–2.15 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.32 Å. There are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one LiO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the third Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.61 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.56 Å. In the sixth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.68 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.69 Å. In the eighth Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share a cornercorner with one LiO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two MnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two MnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3CuO8 by Materials Project

Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.02 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share a cornercorner with one OLiCr2Cu tetrahedra, corners with two OLiCr2Cu trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted corner-sharing OLiCr2Cu tetrahedra. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted edge-sharing OLiCr2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share a cornercorner with one OLiCr2Cu tetrahedra, corners with two OLiCr2Cu trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and an edgeedge with one OLiCr2Cu trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted corner-sharing OLiCr2Cu trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Cu trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and an edgeedge with one OLiCr2Cu trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni3WO8 by Materials Project

Li2WNi3O8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. There are twelve inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the seventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the eighth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.28 Å. In the ninth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the tenth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the eleventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.29 Å. In the twelfth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra, corners with three OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2W tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra, corners with three OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2W tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra and corners with three OLiNi3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share corners with three OLiNi3 trigonal pyramids and an edgeedge with one OLiNi2W tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3SnO8 by Materials Project

Li2Mn3SnO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 2.05–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.03–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are twelve inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 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 fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.33+, and one Sn4+ atom to form distorted corner-sharing OLiMn2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+3.33+, and one Sn4+ atom to form distorted corner-sharing OLiMn2Sn trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.27 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the seventh 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 2.00–2.29 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. In the ninth 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 2.00–2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.81 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.95 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.80–1.95 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.90–1.98 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 36–40°. 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 corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 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 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tw

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3WO8 by Materials Project

Li2V3WO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.14 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.16 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.98–2.05 Å. In the second W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 2.05–2.18 Å. In the third W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fourth W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.96–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the second O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share corners with three OLiV2W trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted corner-sharing OLiV2W trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share corners with five OLiV2W trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two OLiV2W trigonal pyramids, and an edgeedge with one OLiV2W trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLiV3 trigonal pyramids and an edgeedge with one OLiV2W trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra and corners with three OLiV2W trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form a mixture of distorted edge and corner-sharing OLiV2W trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two OLiV2W trigonal pyramids, and an edgeedge with one OLiV2W trigonal pyramid. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAgPO4 by Materials Project

AgZnPO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.97 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–3.07 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.00 Å. In the fifth Ag1+ site, Ag1+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share corners with three ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and edges with two ZnO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.88 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.92 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.09 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 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 four ZnO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Ag1+, one Zn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Ag1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3CuO8 by Materials Project

Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.05 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.05 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.10 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OLiCr2Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and edges with two OLiCr2Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with three OLiCr3 trigonal pyramids and edges with two OLiCr2Cu trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with three OLiCr2Cu trigonal pyramids and edges with two OLiCr3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and edges with two OLiCr2Cu trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with three OLiCr2Cu trigonal pyramids and edges with two OLiCr3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with four OLiCr3 trigonal pyramids and an edgeedge with one OLiCr2Cu trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with two OLiCr2Cu trigonal pyramids and an edgeedge with one OLiCr3 trigonal pyramid. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted corner-sharing OLiCr2Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoNi3O8 by Materials Project

Li2CoNi3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.91–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are twelve inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.05 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the seventh Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the eighth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.04 Å. In the ninth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.90 Å. In the tenth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the eleventh Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the twelfth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.04 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 tetrahedra that share corners with two OLiNi3 tetrahedra and corners with two OLiCoNi2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted corner-sharing OLiCoNi2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 trigonal pyramids that share a cornercorner with one OLiNi3 tetrahedra, corners with five OLiCoNi2 trigonal pyramids, an edgeedge with one OLiCoNi2 tetrahedra, and an edgeedge with one OLiCoNi2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 tetrahedra that share corners with two OLiNi3 tetrahedra, corners with five OLiCoNi2 trigonal pyramids, and an edgeedge with one OLiCoNi2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 trigonal pyramids that share corners with three OLiCoNi2 tetrahedra, a cornercorner with one OLiCoNi2 trigonal pyramid, and an edgeedge with one OLiNi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the thirty-second O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted corner-sharing OLiCoNi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In(PO4)2 by Materials Project

K3In(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.27 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. In the third 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 2.75–2.89 Å. In the fourth 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 2.70–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.82 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.26 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.80 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.55 Å) and one longer (3.01 Å) K–O bond lengths. In the tenth 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 2.67–2.87 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.42 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.37 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.30 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co3SnO8 by Materials Project

Li2Co3SnO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are three shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.03 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4V4As6H12O31 by Materials Project

K4V4As6H12O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.26 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to three H1+ and nine O2- atoms. There are a spread of K–H bond distances ranging from 2.79–3.06 Å. There are a spread of K–O bond distances ranging from 2.77–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.20 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the fourth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.06 Å. There are six inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There is two shorter (1.69 Å) and two longer (1.76 Å) As–O bond length. In the second As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the third As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fifth As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is three shorter (1.70 Å) and one longer (1.83 Å) As–O bond length. In the sixth As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one As+4.33+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one As+4.33+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one As+4.33+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one As+4.33+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one As+4.33+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As+4.33+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As+4.33+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one As+4.33+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one As+4.33+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoPO4 by Materials Project

LiCoPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.01 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.00 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Co–O bond length. In the eighth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Co–O bond lengths. 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 four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three 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 corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗