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DOE OSTI2020

Materials Data on Y13Tm3O24 by Materials Project

Tm3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Tm–O bond distances ranging from 2.26–2.28 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Tm–O bond lengths are 2.27 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.31 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are four shorter (2.30 Å) and two longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY4 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the seventh O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY3Tm trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3Tm trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share corners with twelve OY3Tm trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3Tm trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3BiO8 by Materials Project

Li2Cr3BiO8 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 BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. There are twelve inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 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 third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the eighth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the ninth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the tenth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 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 eleventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 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 Cr+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted 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 Cr+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe7(PO4)12 by Materials Project

Li9Fe7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There is one shorter (1.95 Å) and three longer (2.00 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the ninth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. All P–O bond lengths are 1.55 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Li and one P atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the forty-fourth O site, O is bonded in a distorted

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 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 a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. There are twelve inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.27 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.22 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.30 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.20 Å. In the seventh Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.24 Å. In the eighth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.25 Å. In the ninth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.21 Å. In the tenth Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.38 Å. In the eleventh Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the twelfth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.00–2.27 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with three OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V24O58 by Materials Project

Li3V24O58 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the second Li site, Li is bonded in a trigonal pyramidal geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li site, Li is bonded in a square pyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.49 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.41 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.31 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.01 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.48 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.47 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.28 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.37 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.35 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.21 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.42 Å. In the fifteenth V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. In the seventeenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.45 Å. In the eighteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.01 Å. In the nineteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twentieth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twenty-first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.41 Å. In the twenty-second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the twenty-third V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.37 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Li and one V atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the seventh O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the eighth O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the ninth O site, O is bonded in a single-bond geometry to two V atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Li and two V atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventeenth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four V atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one V atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-ninth O site, O is bonded in a linear geometry to two V atoms. In the thirtieth O site, O is bonded in a linear geometry to two V atoms. In the thirty-first O site, O is bonded in a linear geometry to two V atoms. In the thirty-second O site, O is bonded in a linear geometry to two V atoms. In the thirty-third O site, O is bonded in a single-bond geometry to one V atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one V atom. In the thirty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the forty-fourth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the forty-fifth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the forty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-eighth O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fiftieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fifty-first O site, O is bonded in a distorted single-bond geometry to two V atoms. In the fifty-second O site, O is bonded in a 2-coordinate geometry to one Li and one V atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the fifty-fourth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the fifty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the fifty-sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the fifty-seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the fifty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZrC8O19 by Materials Project

Ba2ZrC8O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.73 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.72 Å. There are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the second Zr2+ site, Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H29Pt2O59 by Materials Project

K7Mo12Pt2H29O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–2.99 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.19 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.29 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the seventh K site, K is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.42 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.00–2.07 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to two K and two H atoms. In the third O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Pt atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-ninth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirtieth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-first O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-second O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fifth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fiftieth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fifty-first O site, O is bonded in a linear geometry to two K atoms. In the fifty-second O site, O is bonded in a water-like geometry to two K and two H atoms. In the fifty-third O site, O is bonded in a water-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.94 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.69 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.68 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (3.02 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.92 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.85 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.72 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.05 Å. In the tenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.84 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.17 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.46 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.17 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.58 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.70 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.76 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Ti16O35 by Materials Project

Y16Ti16O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to five O atoms to form a mixture of corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.38 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.52 Å. In the third Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.18–2.36 Å. In the fourth Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.19–2.37 Å. In the fifth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.53 Å. In the sixth Y site, Y is bonded to five O atoms to form distorted corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. In the seventh Y site, Y is bonded in a trigonal planar geometry to three O atoms. There are a spread of Y–O bond distances ranging from 2.23–2.32 Å. In the eighth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.22–2.36 Å. In the ninth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the tenth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the eleventh Y site, Y is bonded to four O atoms to form corner-sharing YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.16–2.36 Å. In the twelfth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with two YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.21–2.36 Å. In the thirteenth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with three YO5 trigonal bipyramids and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.20–2.37 Å. In the fourteenth Y site, Y is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.47 Å. In the fifteenth Y site, Y is bonded to five O atoms to form a mixture of distorted corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.37 Å. In the sixteenth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.14–2.57 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the second Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the third Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.20 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the fifth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.27 Å. In the sixth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the seventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.04 Å. In the eighth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.04 Å. In the ninth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the tenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the eleventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.86–1.99 Å. In the twelfth Ti site, Ti is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the thirteenth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the fourteenth Ti site, Ti is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fifteenth Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.89–1.99 Å. In the sixteenth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.26 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share a cornercorner with one OY4 tetrahedra, corners with three equivalent OY2Ti2 trigonal pyramids, edges with four OY2Ti2 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the third O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 tetrahedra. In the fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with twelve OY2Ti2 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the fifth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with two equivalent OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the seventh O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighth O site, O is bonded to two Y and two Ti atoms to form distorted corner-sharing OY2Ti2 tetrahedra. In the ninth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with three OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the tenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the fourteenth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with seven OY4 tetrahedra, corners with five OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the seventeenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the nineteenth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-second O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and edges with two OY2Ti2 tetrahedra. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twenty-fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 trigonal pyramids that share a cornercorner with one OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twenty-seventh O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, edges with two OY4 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirtieth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with five OY2Ti2 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the thirty-second O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the thirty-third O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with six OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the thirty-fourth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the thirty-fifth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with nine OY4 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4LiH3(SO4)4 by Materials Project

Rb4LiH3(SO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, edges with two SO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.92–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.28 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.24 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.49 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.31 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.15 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.40 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.04 Å) and one longer (3.13 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.73–3.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one RbO8 hexagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three RbO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two RbO8 hexagonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three RbO8 hexagonal bipyramids and a cornercorner with one LiO4 trigonal pyramid. There are a spread of S–O bond distances ranging from 1.45–1.64 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9O17 by Materials Project

V9O17 is zeta iron carbide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+3.78+ sites. In the first V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the second V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of V–O bond distances ranging from 1.90–2.09 Å. In the third V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of V–O bond distances ranging from 1.79–2.18 Å. In the fourth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the fifth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. In the sixth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. In the seventh V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.87–2.10 Å. In the eighth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the ninth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.81–2.16 Å. In the tenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of V–O bond distances ranging from 1.76–2.24 Å. In the eleventh V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.75–2.17 Å. In the twelfth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. In the thirteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–O bond distances ranging from 1.86–2.08 Å. In the fourteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the fifteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the sixteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of V–O bond distances ranging from 1.87–2.11 Å. In the seventeenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of V–O bond distances ranging from 2.02–2.05 Å. In the eighteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four V+3.78+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded to four V+3.78+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the seventh O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the twenty-first O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La26B8O51 by Materials Project

La26O27(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.27–3.17 Å. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.61 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.28–3.20 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.26–2.89 Å. In the eighth La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.74 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.98 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.72 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.01 Å. In the thirteenth La site, La is bonded to seven O atoms to form distorted edge-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.67 Å. In the fourteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fifteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the sixteenth La site, La is bonded to seven O atoms to form distorted edge-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. In the seventeenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.01 Å. In the eighteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. In the nineteenth La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the twentieth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. In the twenty-first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the twenty-second La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. In the twenty-third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.15 Å. In the twenty-fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the twenty-fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.31–3.15 Å. In the twenty-sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.40–2.69 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are fifty-one inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the second O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the third O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the ninth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the tenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eleventh O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fourteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventeenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighteenth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the nineteenth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twenty-third O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-fourth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirty-third O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-fourth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the thirty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the forty-second O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-third O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-fourth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fiftieth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifty-first O site, O is bonded in a distorted single-bond geometry to four La and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2P2O7 by Materials Project

Sn2P2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.39–2.59 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. In the third Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.54 Å. In the fourth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.53 Å. In the fifth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.35–2.64 Å. In the sixth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.57 Å. In the seventh Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.36–2.60 Å. In the eighth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.73 Å. In the ninth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.52 Å. In the tenth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.56 Å. In the eleventh Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.65 Å. In the twelfth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.56 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. 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 corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four SnO5 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 1.52–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There is three shorter (1.54 Å) and one longer (1.63 Å) P–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ 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 1-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fortieth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.08–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Sn–N bond distances ranging from 2.15–2.20 Å. There are one shorter (2.21 Å) and one longer (2.25 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.23 Å. There are one shorter (2.15 Å) and one longer (2.31 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.12–2.21 Å. There are one shorter (2.17 Å) and one longer (2.33 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.28 Å) and one longer (2.32 Å) Sn–O bond lengths. In the seventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.23 Å. Both Sn–O bond lengths are 2.21 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.16–2.22 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.24 Å. The Sn–O bond length is 2.35 Å. In the eleventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are one shorter (2.10 Å) and two longer (2.18 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.27 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. The Sn–O bond length is 2.40 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sn–N bond distances ranging from 2.15–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.11–2.32 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.11–2.23 Å. The Sn–O bond length is 2.38 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.20 Å. There are two shorter (2.13 Å) and one longer (2.31 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.26 Å. The Sn–O bond length is 2.37 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with five NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with five NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)2 is Spinel 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 twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There is two shorter (1.93 Å) and two longer (1.95 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 twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.93 Å) and two longer (1.95 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is three shorter (1.94 Å) and one longer (1.95 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. There are sixteen inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the sixth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the seventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the eighth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the ninth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the tenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eleventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the twelfth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. In the thirteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the fourteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the fifteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the sixteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-second O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnCr3O8 by Materials Project

Li2Cr3MnO8 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 MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. 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 three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 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 1.99–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 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 1.99–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.02 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 MnO6 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 second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 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 MnO6 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 fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 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 MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 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 MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 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 MnO6 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 eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 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 MnO6 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 MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 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 MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 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 MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 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 Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnCr2 trigonal pyramids. 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 in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the sixth 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 seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with three OLiMnCr2 trigonal pyramids and an edgeedge with one OLiCr3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ 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 Mn2+ atom to form distorted corner-sharing OLiMnCr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form distorted corner-sharing OLiMnCr2 trigonal pyramids. 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 in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ 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 Mn2+ 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 Mn2+ 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 Mn2+ atom. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form distorted corner-sharing OLiMnCr2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnCr2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form distorted corner-sharing OLiMnCr2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the thirty-second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form distorted corner-sharing OLiMnCr2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Zr–N bond distances ranging from 2.16–2.25 Å. There are one shorter (2.18 Å) and one longer (2.24 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.25 Å. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.12–2.24 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.12–2.20 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.18–2.22 Å. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Zr–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.18–2.32 Å. The Zr–O bond length is 2.23 Å. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.15–2.30 Å. The Zr–O bond length is 2.27 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.28 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Zr–O bond lengths. In the fifteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.25 Å. The Zr–O bond length is 2.25 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.16–2.19 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.24 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Zr4+ atoms. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are one shorter (2.12 Å) and one longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.10–2.15 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.13 Å) and one longer (2.23 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.14 Å) and one longer (2.18 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Hf–N bond distances ranging from 2.07–2.20 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.24 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.19 Å) and one longer (2.28 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Hf–N bond distances ranging from 2.16–2.20 Å. There are one shorter (2.15 Å) and one longer (2.17 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.29 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.13 Å) and one longer (2.25 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.09–2.25 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.33 Å. In the twelfth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Hf–N bond distances ranging from 2.09–2.23 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Hf–O bond lengths. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. There are one shorter (2.26 Å) and one longer (2.29 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.12–2.27 Å. The Hf–O bond length is 2.23 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.15 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.25 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.15–2.24 Å. The Hf–O bond length is 2.18 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five O

36 MATERIALS SCIENCE↗