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DOE OSTI2020

Materials Data on Zr9(In2Co)7 by Materials Project

Zr9(CoIn2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fourth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fifth Zr site, Zr is bonded in a cuboctahedral geometry to twelve In atoms. All Zr–In bond lengths are 3.24 Å. In the sixth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the seventh Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the eighth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the third Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. There are one shorter (2.98 Å) and four longer (3.24 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (3.23 Å) and three longer (3.24 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.28 Å. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eighth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. The In–Co bond length is 2.71 Å. The In–In bond length is 3.24 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 2.98 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eleventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the twelfth In site, In is bonded in a tetrahedral geometry to four Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(CoO2)7 by Materials Project

Li4(CoO2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.16–2.37 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.12 Å. There are seven inequivalent Co+3.43+ sites. In the first Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the third Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the fifth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the sixth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the seventh Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share corners with four OLi2Co3 trigonal bipyramids, a cornercorner with one OLiCo3 trigonal pyramid, and edges with two OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form distorted OLi2Co3 trigonal bipyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share corners with two OLiCo3 trigonal pyramids and edges with three OLi2Co3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share corners with two OLi2Co3 trigonal bipyramids, corners with two OLiCo3 trigonal pyramids, and edges with two OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, corners with two OLiCo3 trigonal pyramids, and edges with three OLi2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share corners with two equivalent OLi2Co3 trigonal bipyramids, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Cr(PO4)7 by Materials Project

Ca8Cr(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight 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 2.36–2.68 Å. In the second 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 2.31–2.65 Å. In the third 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 2.29–2.78 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 2.37–2.70 Å. In the fifth 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 2.41–2.65 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 2.34–2.77 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 2.33–2.66 Å. In the eighth 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 2.41–2.97 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. There are seven 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Fe(PO4)7 by Materials Project

Sr9Fe(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.68 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 2.58–2.89 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 2.56–2.88 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 2.58–3.04 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 2.58–3.04 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 2.55–3.08 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 2.55–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.12 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.08 Å. There are seven 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. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.59 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. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9In(PO4)7 by Materials Project

Sr9In(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine 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 2.52–3.16 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 2.52–3.14 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 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.08 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 2.58–2.90 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 2.57–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.68 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.67 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 2.56–3.13 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8(TiS3)7 by Materials Project

Sr8(TiS3)7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.52 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.63 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.49 Å. There are twenty-one inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Ti–S bond lengths. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.49 Å) Ti–S bond lengths. In the eighth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the ninth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Ti–S bond lengths. In the tenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eleventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twelfth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Ti–S bond lengths. In the thirteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.53 Å) Ti–S bond lengths. In the fourteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.52 Å) Ti–S bond lengths. In the fifteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.40 Å) and three longer (2.50 Å) Ti–S bond lengths. In the sixteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.54 Å) Ti–S bond lengths. In the seventeenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eighteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Ti–S bond lengths. In the nineteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twentieth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.53 Å) Ti–S bond lengths. In the twenty-first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.56 Å) Ti–S bond lengths. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the nineteenth S2- site, S2- is bonded to four Sr2+ and two Ti+3.71+ atoms to form distorted face-sharing SSr4Ti2 octahedra. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Osteoporosis Treatments Affect Bone Matrix Maturation in a Rat Model of Induced Cortical Remodeling

ABSTRACT To test how osteoporosis drugs affect bone matrix maturation during cortical bone remodeling, 72 pregnant rats were switched from a 0.4% to a 0.01% calcium diet at parturition for a 23‐day lactation period. At weaning, eight dams were sacrificed to establish baseline values, while the remaining dams were returned to 0.4% calcium and treated with vehicle (saline), sodium fluoride (NaF), zoledronic acid (ZA), or sclerostin antibody (Scl‐Ab) for either 7 or 28 days (eight animals per group per time point). Femora were examined by μCT, dynamic histomorphometry, Fourier transform infrared imaging, and three‐point bending of notched specimens. Cortical porosity decreased in all groups from baseline to day 28. Intracortical mineralizing surface (MS/BS) and mineral apposition rate (MAR), as well as the mineral‐to‐matrix ratio were unaffected by treatment, but intracortical crystallinity was increased in the ZA group at day 10 compared with vehicle. Cortical area increased in all groups over 28 days mainly because of an addition of bone at the endocortical surface. Endocortical MS/BS did not vary among the groups, but endocortical MAR was suppressed in the NaF group at day 2 and elevated in the Scl‐Ab group at day 4 compared with vehicle. Endocortical mineral‐to‐matrix ratio was increased at days 5 and 10 following NaF treatment and endocortical crystallinity was increased at day 5 following ZA treatment compared with vehicle. Fracture toughness did not differ among the groups. Thus, the treatments affected matrix maturation more strongly at the endocortical then intracortical envelope. In this model of induced remodeling, the bone formation phase is synchronized at multiple sites, facilitating study of the effects of drugs or other bone‐targeting agents on matrix maturation independent of their effects on the initiation of remodeling. © 2020 The Authors. JBMR Plus published by Wiley Periodicals, Inc. on behalf of American Society for Bone and Mineral Research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Steroid responsiveness in alcohol-associated hepatitis is linked to glucocorticoid metabolism, mitochondrial repair, and heat shock proteins

Alcohol-associated hepatitis (AH) is one of the clinical presentations of alcohol-associated liver disease. AH has poor prognosis, and corticosteroids remain the mainstay of drug therapy. However, ~40% of patients do not respond to this treatment, and the mechanisms underlying the altered response to corticosteroids are not understood. The current study aimed to identify changes in hepatic protein expression associated with responsiveness to corticosteroids and prognosis in patients with AH. Patients with AH were enrolled based on the National Institute on Alcohol Abuse and Alcoholism inclusion criteria for acute AH and further confirmed by a diagnostic liver biopsy. Proteomic analysis was conducted on liver samples acquired from patients with AH grouped as nonresponders (AH-NR, n = 7) and responders (AH-R, n = 14) to corticosteroids, and nonalcohol-associated liver disease controls (n = 10). The definition of responders was based on the clinical prognostic model, the Lille Score, where a score < 0.45 classified patients as AH-R and a score > 0.45 as AH-NR. Primary outcomes used to assess steroid response were Lille Score (eg, improved liver function) and survival at 24 weeks. Reduced levels of the glucocorticoid receptor and its transcriptional co-activator, glucocorticoid modulatory element-binding protein 2, were observed in the hepatic proteome of AH-NR versus AH-R. The corticosteroid metabolizing enzyme, 11-beta-hydroxysteroid dehydrogenase 1, was increased in AH-NR versus AH-R along with elevated mitochondrial DNA repair enzymes, while several proteins of the heat shock pathway were reduced. Analysis of differentially expressed proteins in AH-NR who survived 24 weeks relative to AH-NR nonsurvivors revealed several protein expression changes, including increased levels of acute phase proteins, elevated coagulation factors, and reduced mast cell markers. This study identified hepatic proteomic changes that may predict responsiveness to corticosteroids and mortality in patients with AH.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on C11F7 by Materials Project

(C)4(CF)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ethyne molecules, twenty-eight fluoromethane molecules, and eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C37F21 by Materials Project

(C)30(CF3)7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six ethyne molecules, fourteen fluoroform molecules, and forty-eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS8Cl5O by Materials Project

SbSOCl5(S)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight hydrogen sulfide molecules and four SbSOCl5 clusters. In each SbSOCl5 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.25 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.43 Å. S+0.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S+0.50+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2C7Br4O7 by Materials Project

(WBr2)2(CO)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight formaldehyde molecules and four WBr2 clusters. In each WBr2 cluster, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.71 Å) and one longer (2.74 Å) W–Br bond lengths. In the second W6+ site, W6+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of W–Br bond distances ranging from 2.69–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Ru4(CO)11 by Materials Project

(Ru2Te(CO)2)2(CO)7 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of twenty-eight formaldehyde molecules and four Ru2Te(CO)2 clusters. In each Ru2Te(CO)2 cluster, there are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a 5-coordinate geometry to two equivalent Te2- atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Ru–Te bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a 4-coordinate geometry to two equivalent Te2- atoms. Both Ru–Te bond lengths are 2.80 Å. There are two inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.09+ site, C+1.09+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. Te2- is bonded in a 6-coordinate geometry to four Ru+3.50+ and two O2- atoms. There are one shorter (3.54 Å) and one longer (3.81 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaO10 by Materials Project

(TaO3)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two oxygen molecules; one trioxidane molecule; and one TaO3 sheet oriented in the (0, 0, 1) direction. In the TaO3 sheet, Ta is bonded to five O atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.79–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH18I7N6 by Materials Project

Cr(NH3)6(I)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Cr(NH3)6 clusters and four I clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six N+2.33- atoms. All Cr–N bond lengths are 2.10 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 3.37 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.87 Å. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.94 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4As3O23 by Materials Project

(Fe4As3O16)2(O2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one oxygen molecule, one trioxidane molecule, two water molecules, and one Fe4As3O16 framework. In the Fe4As3O16 framework, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeH14Cl3O7 by Materials Project

CeCl3(H2O)7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules and one Ce2H28O14Cl3 cluster. In the Ce2H28O14Cl3 cluster, there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.54–2.66 Å. There are one shorter (2.89 Å) and one longer (2.96 Å) Ce–Cl bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.68 Å. Both Ce–Cl bond lengths are 2.98 Å. There are twenty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗