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DOE OSTI2020

Materials Data on Li2Fe3CoO8 by Materials Project

Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There is two shorter (1.94 Å) and two longer (1.97 Å) Co–O bond length. In the second Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the third Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the fourth Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.95 Å) and one longer (1.99 Å) Co–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with two OFe3Co tetrahedra and corners with four OLiFe2Co trigonal pyramids. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixth O site, O is bonded to three Fe and one Co atom to form distorted corner-sharing OFe3Co trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with five OLi2Fe2 trigonal pyramids, and an edgeedge with one OFe3Co tetrahedra. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eleventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLi2Fe2 trigonal pyramids and an edgeedge with one OLiFe2Co trigonal pyramid. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with two OFe3Co tetrahedra, corners with three OLiFe2Co trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with three OFe3Co tetrahedra, corners with six OLiFe2Co trigonal pyramids, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-second O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with four OLi2Fe2 trigonal pyramids and edges with two OLiFe2Co trigonal pyramids. In the twenty-third O site, O is bonded to one Li, two Fe, and one Co atom to form distorted OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fourth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the twenty-sixth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with four OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-seventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLiFe3 trigonal pyramids and edges with three OLiFe2Co trigonal pyramids. In the twenty-eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-ninth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corn

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr5Ca3Mn6(FeO10)2 by Materials Project

Sr5Ca3Mn6(FeO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.00 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.13 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.98 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.95 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.93 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.04 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.94 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.04 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.12 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.93 Å. There are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.96 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.03 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.98 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.99 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.87 Å. There are twenty-four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the ninth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the eighteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the nineteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the twentieth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the twenty-first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corn

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Sm4Ni7AgO20 by Materials Project

Sm4La4Ni7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.93 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.80 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.86 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.44 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.97 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.94 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.97 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.59 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.00 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.85 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.78 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.98 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.90 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–3.02 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.51 Å. There are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.96 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are twenty-eight inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Ni–O bond distances ranging from 1.99–2.25 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.20 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Ni–O bond distances ranging from 1.97–2.25 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the eighth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–27°. There are a spread of Ni–O bond distances ranging from 1.95–2.27 Å. In the ninth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are four shorter (2.01 Å) and two longer (2.16 Å) Ni–O bond lengths. In the tenth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.23 Å. In the eleventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the twelfth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the thirteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Ni–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.05 Å. In the fifteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the sixteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the seventeenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. In the nineteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the twentieth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the twenty-first Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the twenty-second Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corne

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoNi3O8 by Materials Project

Li2CoNi3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are twelve inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the seventh Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the eighth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the ninth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the tenth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the eleventh Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the twelfth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 trigonal pyramids that share corners with two OLiCoNi2 tetrahedra, corners with three OLiCoNi2 trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and an edgeedge with one OLiCoNi2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 trigonal pyramids that share corners with two OLiNi3 tetrahedra, corners with four OLiCoNi2 trigonal pyramids, and an edgeedge with one OLiCoNi2 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 trigonal pyramids that share corners with two OLiCoNi2 tetrahedra, corners with three OLiCoNi2 trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and an edgeedge with one OLiCoNi2 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCoNi2 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the thirty-second O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.33+ atoms to form distorted OLiCoNi2 trigonal pyramids that share corners with two OLiCoNi2 tetrahedra, corn

36 MATERIALS SCIENCE↗
DOE OSTI2016

AmeriFlux US-ARM ARM Southern Great Plains site- Lamont

This is the AmeriFlux version of the carbon flux data for the site US-ARM ARM Southern Great Plains site- Lamont. Site Description - Central facility tower crop field (winter wheat, corn, soy, alfalfa). The site also has continuous measurements of precise mixing ratios of CO2, CH4, CO, N2O, and isotopic ratio of 13CO2. In addition to 4 m system, there are sonic anemometers at 25 m and 60 m.

Biraud, Sebastien↗
DOE OSTI2016

AmeriFlux US-Br1 Brooks Field Site 10- Ames

This is the AmeriFlux version of the carbon flux data for the site US-Br1 Brooks Field Site 10- Ames. Site Description - The Brooks Field Site 10 - Ames Site is one of three sites (Brooks Field Site 11 and Brooks Field Site 1011) located in a corn/soybean agricultural landscape of central Iowa. The farming systems, associated tillage, and nutrient management practices for soybean/corn production are typical of those throughout Upper Midwest Corn Belt. All three sites are members of the AmeriFlux network. Information for all three can be found in synchronous pages of this website.

Prueger, John↗
DOE OSTI2016

AmeriFlux US-Br3 Brooks Field Site 11- Ames

This is the AmeriFlux version of the carbon flux data for the site US-Br3 Brooks Field Site 11- Ames. Site Description - The Brooks Field Site 11 - Ames Site is one of three sites (Brooks Field Site 10 and Brooks Field Site 1011) located in a corn/soybean agricultural landscape of central Iowa. The farming systems, associated tillage, and nutrient management practices for soybean/corn production are typical of those throughout Upper Midwest Corn Belt. All three sites are members of the AmeriFlux network. Information for all three can be found in synchronous pages of this website.

Prueger, John↗
DOE OSTI2016

AmeriFlux US-Ro1 Rosemount- G21

This is the AmeriFlux version of the carbon flux data for the site US-Ro1 Rosemount- G21. Site Description - This tower is located in a farm field farmed in accordance with the dominant farming practice in the region: a corn/soybean rotation with chisel plow tillage in the fall following corn harvest and in the spring following soybeans.

Baker, John↗
DOE OSTI2016

AmeriFlux US-Ro3 Rosemount- G19

This is the AmeriFlux version of the carbon flux data for the site US-Ro3 Rosemount- G19. Site Description - This tower is located in a farm field farmed in accordance with the cominant farming practice in the region: a corn/soybean rotation with chisel plow tillage in the fall following corn harvest and in the spring following soybeans.

Baker, John↗
DOE OSTI2016

AmeriFlux US-Twt Twitchell Island

This is the AmeriFlux version of the carbon flux data for the site US-Twt Twitchell Island. Site Description - The Twitchell Island site is a rice paddy that is owned by the state and managed by the California Department of Water Resources. While Bare Peat field was leveled for rice planting, the tower was installed on April 3, 2009. The rice paddy was converted from corn in 2007. In Summer 2009, Bispyribac-sodium and Pendimethalin herbicides were applied to the fields prior to rice planting and flooding, then pesticide and fertilizer application took place. Each year after rice is planted in the spring by drilling, the field is flooded. Then, the field is drained in early fall, rice is harvested, and the field site is moved.

Knox, Sara↗
DOE OSTI2016

AmeriFlux US-Tw4 Twitchell East End Wetland

This is the AmeriFlux version of the carbon flux data for the site US-Tw4 Twitchell East End Wetland. Site Description - The Twitchell East End Wetland is a newly constructed restored wetland on Twitchell Island, CA. This site and the surrounding region are part of the San Joaquin - Sacramento River Delta drained beginning in the 1850's and subsequently used for agriculture. The site was previously a corn field. The wetland was designed to have a mix of vegetated and open water channels and ponds (due to surface elevation differences). Flooding of the wetland was done gradually beginning in January, 2014. Berms wind throughout the wetland to allow vehicle access. Tule and Cattail plant material from a nearby wetland were spread along the berms immediately prior to flooding to facilitate plant establishment and stabilization of the berms from wind/water erosion. The tower was installed on November 25, 2013.

Eichelmann, Elke↗
DOE OSTI2018

AmeriFlux US-Ro2 Rosemount- C7

This is the AmeriFlux version of the carbon flux data for the site US-Ro2 Rosemount- C7. Site Description - This tower is located in a farm field farmed in accordance with the dominant farming practice in the region: a corn/soybean/clover rotation with chisel plow tillage in the fall following corn harvest and in the spring following soybeans.

Baker, John↗
DOE OSTI2018

AmeriFlux US-Ro5 Rosemount I18_South

This is the AmeriFlux version of the carbon flux data for the site US-Ro5 Rosemount I18_South. Site Description - This tower is located in a farm field farmed in accordance with the dominant farming practice in the region: a corn/soybean rotation with chisel plow tillage in the fall following corn harvest and in the spring following soybeans.

Baker, John↗
DOE OSTI2018

AmeriFlux US-Ro6 Rosemount I18_North

This is the AmeriFlux version of the carbon flux data for the site US-Ro6 Rosemount I18_North. Site Description - This tower is located in a farm field farmed in accordance with a conservation type agricultural practice in the region: a corn/soybean/clover (living mulch/cover crop) rotation with chisel plow tillage in the fall following corn harvest and in the spring following soybeans.

Baker, John↗
DOE OSTI2019

AmeriFlux CA-ER1 Elora Research Station

This is the AmeriFlux version of the carbon flux data for the site CA-ER1 Elora Research Station. Site Description - This is an agricultural site that typically grows corn. It is part of a larger research project on N2O fluxes from different fertilizer treatments. The site is relatively flat and homogenous. The site has been managed as agricultural land since the 1960’s and records exist of the previously-grown crops.

Wagner-Riddle, Claudia↗
DOE OSTI2020

AmeriFlux US-DFC US Dairy Forage Research Center, Prairie du Sac

This is the AmeriFlux version of the carbon flux data for the site US-DFC US Dairy Forage Research Center, Prairie du Sac. Site Description - Former US ammunition plant converted to dairy farm in 1980 with annual and perennial croplands mostly comprised of alfalfa, corn, soybean and wheat, with natural vegetation (forest, grass and shrubland), as well as pastures and and hedgerows surrounding the fields. During spring and summer months, dry cows and heifer graze on pastures.

Duff, Alison↗
DOE OSTI2021

AmeriFlux US-HWB USDA ARS Pasture Sytems and Watershed Management Research Unit- Hawbecker Site

This is the AmeriFlux version of the carbon flux data for the site US-HWB USDA ARS Pasture Sytems and Watershed Management Research Unit- Hawbecker Site. Site Description - Hawbecker farm is owned by Penn State University. The farming that took place was performed by their Farm Operations Division. The ground is rolling terrain, next to wooded areas, the Beef and Sheep Reasearch Farm, The University Airport, and other large fields maintained by Farm Operations. At the time of this collection period, the site housed another Meteorological Site, a Phenocam, and the GraceNet plots. Crop Rotation during period was 2 years Alfalfa, 1 year Corn for grain and 1 year Wheat.

Goslee, Sarah↗
DOE OSTI2021

AmeriFlux FLUXNET-1F US-Ro5 Rosemount I18_South

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-Ro5 Rosemount I18_South. This is the FLUXNET version of the carbon flux data for the site US-Ro5 Rosemount I18_South produced by applying the standard ONEFlux (1F) software. Site Description - This tower is located in a farm field farmed in accordance with the dominant farming practice in the region: a corn/soybean rotation with chisel plow tillage in the fall following corn harvest and in the spring following soybeans.

Baker, John↗