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Materials Data on Li5Mn17(SiO16)2 by Materials Project

Li5Mn17(SiO16)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are seventeen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.86 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with five OLiMn2Si trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and edges with two OMn3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with two OMn4 tetrahedra, corners with two OLiMn2Si trigonal pyramids, edges with two OMn3Si tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMnSi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with two OMn4 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share corners with two OLiMn2Si tetrahedra, corners with two OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OMn4 tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn12Cu3O32 by Materials Project

Li9Mn12Cu3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There is three shorter (1.98 Å) and one longer (2.01 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 three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. There are twelve inequivalent Mn+4.08+ sites. In the first Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the second Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fourth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the fifth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the sixth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the seventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eighth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the ninth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. In the tenth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the eleventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the twelfth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Cu–O bond distances ranging from 1.91–2.06 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Cu–O bond distances ranging from 1.92–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OMn3Cu trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with ten OMn3Cu trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with nine OLi2Mn2 trigonal pyramids, and edges with two OLiMn2Cu trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn+4.08+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with eight OLiMn3 trigonal pyramids and edges with two OLiMn2Cu trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with seven OLiMn3 trigonal pyramids and edges with three OMn3Cu trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with nine OLi2Mn2 trigonal pyramids, and edges with three OMn3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with seven OLiMn2Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to three Mn+4.08+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with seven OLiMn3 trigonal pyramids and edges with three OLiMn2Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with eight OLiMn2Cu trigonal pyramids and edges with three OMn3Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Cu trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLiMn2Cu trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OMn3Cu trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with six OMn3Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Mn+4.08+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with eight OLiMn2Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12CrGa11O24 by Materials Project

Li12CrGa11O24 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.94 Å. There are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) Ga–O bond length. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li3Ti5O14 by Materials Project

Na5Li3Ti5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with five NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with three NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Na–O bond distances ranging from 2.27–2.45 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.13–2.52 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with three LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form ONaLi2Ti2 square pyramids that share corners with four ONa3LiTi2 octahedra, corners with five ONaLi2Ti2 square pyramids, edges with five ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the second O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form ONa3LiTi2 octahedra that share corners with four ONa2Li2Ti2 octahedra, corners with two ONaLi2Ti2 square pyramids, edges with eight ONa3LiTi2 octahedra, and edges with four ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with three ONa2Li2Ti2 octahedra, corners with three ONaLi2Ti2 square pyramids, edges with nine ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and an edgeedge with one ONaLi2Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 3–16°. In the fifth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti4+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two equivalent ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and edges with five ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–17°. In the sixth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti4+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with three ONa2Li2Ti2 octahedra, corners with three ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with six ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONa2Li2Ti2 octahedra, corners with two equivalent ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and edges with five ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. In the eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share corners with three ONa3Ti3 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and an edgeedge with one ONaLi2Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 8–10°. In the ninth O2- site, O2- is bonded to two Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa2LiTi2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with two ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti4+ atoms to form distorted ONa3Ti3 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2Ti3 square pyramids, edges with nine ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two ONa2Ti3 square pyramids, edges with eight ONa3LiTi2 octahedra, and edges with four ONa2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with four ONa2Li2Ti2 octahedra, corners with five ONaLi2Ti2 square pyramids, edges with five ONa2Li2Ti2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the thirteenth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with three ONa3Ti3 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with two ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the fourteenth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form ONa3LiTi2 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2Ti3 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with six ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn5(CoO6)2 by Materials Project

Li3Mn5(CoO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.04–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.04–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. There are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.88–2.27 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.89–2.24 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.05–2.24 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Co–O bond distances ranging from 2.03–2.28 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the second O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the third O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the fourth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the fifth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the sixth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the ninth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the tenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids.

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 three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.08–2.21 Å. There are one shorter (2.11 Å) and two longer (2.20 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.18 Å. There are one shorter (2.22 Å) and one longer (2.24 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, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.29 Å) and one longer (2.31 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 HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.27 Å. There are one shorter (2.14 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, 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 2.10–2.24 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Hf–O bond lengths. 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, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.20 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.21 Å) and one longer (2.28 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.24 Å. The Hf–O bond length is 2.32 Å. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–N bond distances ranging from 2.12–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.16 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.14–2.26 Å. The Hf–O bond length is 2.23 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.22 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.23 Å. The Hf–O bond length is 2.22 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are one shorter (2.09 Å) and two longer (2.16 Å) Hf–N bond lengths. There are two shorter (2.15 Å) and one longer (2.23 Å) Hf–O bond lengths. 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 HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. The Hf–O bond length is 2.30 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 corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 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 NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three 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 three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six 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 a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra 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 seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with three NHf4 tetrahedra, and an edgeedge with one OHf4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra 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 tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 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 NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra 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 thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 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 NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–N bond distances ranging from 1.96–1.99 Å. There are a spread of Ti–O bond distances ranging from 2.07–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 pentagonal pyramids that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–N bond distances ranging from 1.94–2.03 Å. There are a spread of Ti–O bond distances ranging from 2.05–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN5O octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–N bond distances ranging from 2.02–2.05 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–N bond distances ranging from 1.92–2.04 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.99–2.09 Å. The Ti–O bond length is 2.16 Å. In the seventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (1.97 Å) and one longer (2.10 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 2.03–2.05 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. There are one shorter (2.08 Å) and one longer (2.16 Å) Ti–O bond lengths. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ti–N bond distances ranging from 2.00–2.06 Å. There are one shorter (2.09 Å) and one longer (2.14 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. The Ti–O bond length is 2.17 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–N bond distances ranging from 2.00–2.09 Å. The Ti–O bond length is 2.10 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.00–2.08 Å. The Ti–O bond length is 2.10 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.09 Å) and one longer (2.13 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 2.01–2.11 Å. The Ti–O bond length is 2.10 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CoNi9O20 by Materials Project

Li8CoNi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. There are eighteen inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.93–2.11 Å. In the fifth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the sixth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. In the seventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ni–O bond distances ranging from 1.92–2.16 Å. In the eighth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.15 Å. In the ninth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.14 Å. In the tenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the eleventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the twelfth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. In the thirteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.94–2.11 Å. In the fourteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the fifteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. In the sixteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. In the seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three AgO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.26 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.27 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ag–O bond distances ranging from 2.19–2.26 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.29 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ag–O bond distances ranging from 2.09–2.21 Å. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ag–O bond distances ranging from 2.17–2.20 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.15 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ag–O bond distances ranging from 2.11–2.18 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.20 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ag–O bond distances ranging from 2.16–2.20 Å. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.11–2.32 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are one shorter (2.13 Å) and three longer (2.21 Å) Ag–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three AgO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.15–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.23 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ag3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to four Ag3+ atoms to form a mixture of distorted corner and edge-sharing OAg4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share a cornercorner with one OZnAg3 tetrahedra, corners with two OZnAg3 trigonal pyramids, edges with two OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with six OZn2Ag2 tetrahedra and corners with four OZnAg3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with two equivalent OZnAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with five OZnAg3 tetrahedra, corners with two OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with five OZnAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, and edges with two equivalent OZn2Ag2 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ag3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with five OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, and edges with two equivalent OZn2Ag2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Ag3+ atoms to form distorted OAg4 trigonal pyramids that share corners with five OZn2Ag2 tetrahedra, corners with two equivalent OZnAg3 trigonal pyramids, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with five OZn2Ag2 tetrahedra, corners with two OZnAg3 trigonal pyramids, an edgeedge with one OZnAg3 tetrahedra, and edges with two OAg4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with three OZnAg3 trigonal pyramids, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2ZnSb2 by Materials Project

Yb2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of Yb–Sb bond distances ranging from 3.13–3.54 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.55 Å. In the third Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.52 Å. In the fourth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.14–3.57 Å. In the fifth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Yb–Sb bond distances ranging from 3.10–3.30 Å. In the sixth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.36 Å. In the seventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.34 Å. In the eighth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.40 Å. In the ninth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.47 Å. In the tenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.41 Å. In the eleventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.39 Å. In the twelfth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Yb–Sb bond distances ranging from 3.21–3.37 Å. In the thirteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Yb–Sb bond distances ranging from 3.23–3.36 Å. In the fourteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.41 Å. In the fifteenth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.17–3.26 Å. In the sixteenth Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.59 Å. In the seventeenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.49 Å. In the eighteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.55 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.83 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.84 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.85 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 25–67°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.95 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Yb2+ and two equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and one Zn2+ atom. In the seventh Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the eighth Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifteenth Sb3- site, Sb3- is bonded in a 7-coordina

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 1.86–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Li–O bond distances ranging from 1.87–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Li–O bond distances ranging from 1.87–2.35 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.35–2.46 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.70 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There is one shorter (1.48 Å) and three longer (1.57 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two LiO4 tetrahedra, edges with two SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two LiO4 tetrahedra, edges with two SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the twenty-third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, edges with five LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.15–2.61 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.70 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with three LiO6 octahedra, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with nine LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and edges with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15V6(P8O29)2 by Materials Project

Li15V6(P8O29)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li sites. In the first 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 1.98–2.10 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.31 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Li–O bond distances ranging from 1.86–2.21 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 2.02–2.08 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the tenth 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 2.00–2.08 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the thirteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the fourteenth 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 1.97–2.12 Å. In the fifteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.26–2.46 Å. There are six inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.06 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the fourth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. In the fifth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.96–2.07 Å. In the sixth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the third O site, O is bonded to three Li and one P atom to form distorted corner-sharing OLi3P trigonal pyramids. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the eighth O site, O is bonded to three Li and one P atom to form distorted corner-sharing OLi3P trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one V, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the thirteenth O site, O is bonded in a linear geometry to one Li and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one P atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li47(CoO4)8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.36 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.93–2.25 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.93–2.29 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.94–2.21 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Co–O bond distances ranging from 1.93–2.18 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 a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr27Se40 by Materials Project

Pr27Se40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.97–3.25 Å. In the second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.26 Å. In the third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.28 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.23 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.30 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.28 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.27 Å. In the ninth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.35 Å. In the tenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.35 Å. In the eleventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twelfth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the thirteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.35 Å. In the fifteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the sixteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the seventeenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.24 Å. In the eighteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.22 Å. In the nineteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.24 Å. In the twentieth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twenty-first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the twenty-second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the twenty-third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.29 Å. In the twenty-fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.29 Å. In the twenty-fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.25 Å. In the twenty-sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the twenty-seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.32 Å. There are forty inequivalent Se sites. In the first Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with nine SePr6 octahedra, corners with seven SePr5 square pyramids, edges with four SePr5 square pyramids, an edgeedge with one SePr5 trigonal bipyramid, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 13–52°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with ten SePr5 square pyramids, edges with five SePr6 octahedra, an edgeedge with one SePr5 square pyramid, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 46–55°. In the third Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with eight SePr5 square pyramids, corners with two equivalent SePr5 trigonal bipyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 18–53°. In the fourth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with ten SePr6 octahedra, corners with three SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 20–49°. In the fifth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 45–52°. In the sixth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the seventh Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 21–48°. In the eighth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with seven SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the tenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with six SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr5 square pyramid, and a faceface with one SePr5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share a cornercorner with one SePr6 octahedra, corners with fourteen SePr5 square pyramids, edges with four SePr6 octahedra, edges with two SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the thirteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with ten SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 18–52°. In the fourteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 19–50°. In the fifteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 20–54°. In the sixteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, an edgeedge with one SePr6 octahedra, edges with five SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi3P2 by Materials Project

LiNi3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with three LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.71–2.84 Å. In the second Li1+ site, Li1+ is bonded to five P3- atoms to form LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.54 Å. In the third Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.44–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with four LiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one LiP5 square pyramid, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.70–2.75 Å. In the fifth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two LiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.78 Å. In the sixth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two NiP5 square pyramids, corners with three LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.84 Å. In the seventh Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.56 Å. In the eighth Li1+ site, Li1+ is bonded to five P3- atoms to form LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.55 Å. In the ninth Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, edges with two equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.41–2.55 Å. In the tenth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.76 Å. In the eleventh Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent NiP5 square pyramids, corners with four LiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one LiP5 square pyramid, an edgeedge with one NiP5 square pyramid, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.71–2.76 Å. In the twelfth Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, edges with two equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.42–2.55 Å. There are thirty inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, a cornercorner with one NiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.30 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.29 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.29 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, a cornercorner with one NiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.27 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.29 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.18 Å) and three longer (2.29 Å) Ni–P bond lengths. In the seventh Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.29 Å. In the eighth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.29 Å. In the ninth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.75 Å. In the tenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.28 Å. In the eleventh Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.29 Å. In the twelfth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.28 Å) Ni–P bond lengths. In the thirteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. In the fourteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with three NiP4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fifteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the sixteenth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.32–2.72 Å. In the seventeenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CuO4 by Materials Project

CuMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.01 Å) and three longer (2.03 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.01 Å) and three longer (2.03 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. There are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.11 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Cu–O bond lengths. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 2.00–2.03 Å. In the seventh Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.10 Å. In the ninth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. In the tenth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.10 Å) Cu–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗