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DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is one shorter (1.98 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.07–2.17 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.23 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.29 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.14 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are one shorter (2.02 Å) and one longer (2.06 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.13–2.22 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and an edgeedge with one MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.14 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Mn–O bond length is 1.90 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.16 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with six MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (1.99 Å) and one longer (2.01 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.31 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.17 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is one shorter (1.95 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.11 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are one shorter (2.00 Å) and one longer (2.01 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.03–2.24 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to two Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBe2B3O7 by Materials Project

KBe2B3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.01 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. In the third K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four BeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.80–3.16 Å. There are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with three BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with three BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.67 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with three BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with three BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.68 Å. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. There are nine inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.31 Å) and two longer (1.42 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one K1+, two Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one K1+, two Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one K1+, two Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one K1+, two Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one K1+, two Be2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Be2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Be2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(O4F)2 by Materials Project

Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. The Fe–F bond length is 2.06 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.11 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. The Fe–F bond length is 2.07 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.12 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. The Fe–F bond length is 2.12 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are one shorter (2.07 Å) and one longer (2.14 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. The Fe–F bond length is 2.10 Å. In the eighth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. The Fe–F bond length is 2.12 Å. In the ninth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. There are one shorter (2.06 Å) and one longer (2.09 Å) Fe–F bond lengths. In the tenth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. The Fe–F bond length is 2.07 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the third F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ho3(MoO4)8 by Materials Project

Li7Ho3(MoO4)8 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.60 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.46 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.48 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.46 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn8O16 by Materials Project

NaMn8O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.56 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.57 Å. There are sixteen inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fifth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the seventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.09 Å. In the eighth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the ninth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the twelfth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the sixteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirtieth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form distorted corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HC2N3 by Materials Project

C2N3H crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of two C2N3H ribbons oriented in the (1, 0, 0) direction. there are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.40 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.41 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(O4F)2 by Materials Project

Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. The Fe–F bond length is 2.21 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.94 Å) and three longer (1.97 Å) Fe–O bond length. The Fe–F bond length is 2.19 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. The Fe–F bond length is 2.10 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. The Fe–F bond length is 2.11 Å. In the seventh Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. There are one shorter (2.03 Å) and one longer (2.06 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.93 Å) and three longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.03 Å. In the ninth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Fe–F bond lengths. In the tenth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. The Fe–F bond length is 2.09 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the third F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe6(SiO4)6 by Materials Project

Li7Fe6(SiO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.65 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. There are six inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. In the second Fe+2.83+ site, Fe+2.83+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. In the third Fe+2.83+ site, Fe+2.83+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the fourth Fe+2.83+ site, Fe+2.83+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Fe–O bond length. In the fifth Fe+2.83+ site, Fe+2.83+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the sixth Fe+2.83+ site, Fe+2.83+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four FeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.83+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.83+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.83+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.83+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.83+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.83+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe14Cu7(PO4)18 by Materials Project

Fe14Cu7(PO4)18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.22 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with six PO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 2.03–2.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.99–2.38 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with five FeO6 octahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with four FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the thirty-first O site, O is bonded in a trigonal planar geometry to one Fe, one Cu, and one P atom. In the thirty-second O site, O is bonded in a trigonal planar geometry to two Fe and one P atom. In the thirty-third O site, O is bonded in a trigonal planar geometry to two Fe and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Nb2Ga10(SiO7)6 by Materials Project

Ca9Nb2Ga10(SiO7)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the tenth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(MoO4)3 by Materials Project

Li3Fe(MoO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra and corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Eu3(MoO4)8 by Materials Project

Li7Eu3(MoO4)8 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.68 Å. In the fifth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.55 Å. There are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.50 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.52 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.52 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2(MoO4)3 by Materials Project

Li2Fe2(MoO4)3 crystallizes in the monoclinic Pc 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 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.21–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 2.19–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HC2N3 by Materials Project

C2N3H crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of two C2N3H ribbons oriented in the (1, 0, 0) direction. there are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.41 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.41 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.40 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eleventh N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the twelfth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the seventeenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVCO5 by Materials Project

LiVCO5 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 six O2- atoms to form LiO6 octahedra that share corners with three VO5 trigonal bipyramids and edges with three LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.59 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.32 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–80°. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.08 Å. In the fifth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the seventh V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.41 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted square pyramidal geometry to three Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HC2N3 by Materials Project

C2N3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two C2N3H ribbons oriented in the (0, 1, 0) direction. there are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.40 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.41 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Be6P7O29 by Materials Project

Li8Be6P7O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with three BeO4 tetrahedra, corners with three PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.07 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. In the fourth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.50 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. There are six inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is one shorter (1.63 Å) and three longer (1.65 Å) Be–O bond length. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is one shorter (1.63 Å) and three longer (1.65 Å) Be–O bond length. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. In the fifth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. In the sixth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four BeO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four BeO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. All P–O bond lengths are 1.55 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four BeO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the fifth O site, O is bonded in a linear geometry to one Li and one P atom. In the sixth O site, O is bonded in a linear geometry to two equivalent Li atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the ninth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twentieth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl3(BO3)4 by Materials Project

GdAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.38 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.37 Å) Gd–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗