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DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

LiVSiO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. All V–O bond lengths are 1.94 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.93 Å) and three longer (1.94 Å) V–O bond length. In the third V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) V–O bond length. In the fourth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–1.95 Å. In the fifth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–1.95 Å. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–1.95 Å. In the seventh V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–1.95 Å. In the eighth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) V–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 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 four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF5 by Materials Project

Li2VF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.93 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the thirteenth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the fifteenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. In the sixteenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.95 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.90–2.02 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.92–2.03 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.92–2.01 Å. In the seventh V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.89–2.04 Å. In the eighth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the thirty-first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the thirty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4GdSc15(BO3)20 by Materials Project

GdLa4Sc15(BO3)20 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O atoms. All Gd–O bond lengths are 2.43 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. In the second La site, La is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) La–O bond lengths. There are seven inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the third Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. In the fourth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the fifth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the sixth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the seventh Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.14 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.15 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–B bond length is 1.38 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–Sc bond length is 2.08 Å. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCO3 by Materials Project

CaCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C7 by Materials Project

C7H4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two 1,1'-(1,8-naphthylene)bispyrene molecules. there are forty-two inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. There is one shorter (1.37 Å) and one longer (1.44 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There are a spread of C–C bond distances ranging from 1.39–1.50 Å. In the fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the sixth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the ninth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the tenth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the eleventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.45 Å) and one longer (1.50 Å) C–C bond length. In the twelfth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the thirteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) C–C bond length. In the fourteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the sixteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the seventeenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the eighteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the nineteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the twentieth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the twenty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the twenty-third C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the twenty-fifth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-sixth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-seventh C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the twenty-eighth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the twenty-ninth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.40 Å. In the thirtieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the thirty-first C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. Both C–C bond lengths are 1.43 Å. In the thirty-third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the thirty-fifth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the thirty-sixth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the thirty-seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-ninth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fortieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the forty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the forty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe4(BO3)8 by Materials Project

Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.30 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and corners with three FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the fourth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.87–2.03 Å. In the fifth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the tenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the eleventh Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the twelfth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share edges with two LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the thirteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the fourteenth 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 1.98–2.53 Å. In the fifteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the sixteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the seventeenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the eighteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. 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 atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the fourth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. In the sixth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the eighth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are sixteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one B atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Li and one B atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the seventh O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Li and one B atom. In the eleventh O site, O is bonded to two Li, one Fe, and one B atom to form a mixture of distorted edge and corner-sharing OLi2FeB trigonal pyramids. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one B atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the twentieth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one B atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one B atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the twenty-third O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twenty-fourth O site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to six N and one O atom. There are a spread of Y–N bond distances ranging from 2.33–2.80 Å. The Y–O bond length is 2.75 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O trigonal pyramids that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.78–1.86 Å. The Al–O bond length is 1.98 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.84–1.88 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.87 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There is one shorter (1.83 Å) and three longer (1.84 Å) Al–N bond length. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.83 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.84 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.74 Å. The Si–O bond length is 1.83 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.73 Å. The Si–O bond length is 1.85 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN4 tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the tenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Si–N bond length. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Si–N bond length. In the twelfth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the sixteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Si–N bond length. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) Si–N bond length. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.86 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.83 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. In the twenty-sixth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.76 Å. The Si–O bond length is 1.82 Å. In the twenty-seventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. The Si–O bond length is 1.82 Å. In the twenty-eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There is one shorter (1.69 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.81 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the thirtieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-third N site, N is bonded to one Y, two Al, and one Si atom to form distorted NYAl2Si trigonal pyramids that share a cornercorner with one NYSi3 tetrahedra, a cornercorner with one NYSi3 trigonal pyramid, and an edgeedge with one NYAl3 trigonal pyramid. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twen

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Fe4(CO3)16 by Materials Project

Li17Fe4(CO3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 73–79°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the third Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–81°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.55 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the twelfth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the thirteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the fourteenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the fifteenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the sixteenth 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 2.05–2.43 Å. In the seventeenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.15 Å. There are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.34 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fourteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the fifteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Li and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Li and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the eighth O site, O is bonded to three Li and one C atom to form distorted edge-sharing OLi3C tetrahedra. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Li and one C atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Li and one C atom. In the eleventh O site, O is bonded to two Li, one Fe, and one C atom to form distorted edge-sharing OLi2FeC tetrahedra. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Li and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Li and one C atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to two Li and one C atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to two Li, one Fe, and one C atom. In the thirty-fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl3(Si5N8)3 by Materials Project

YAl3(Si5N8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.30–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.70 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.90 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.90 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.90 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. There are thirty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the eleventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the seventeenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.77 Å) Si–N bond length. In the eighteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.82 Å. In the twenty-first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the twenty-second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the twenty-third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. In the twenty-fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.80 Å. In the twenty-sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the twenty-seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. In the thirtieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are forty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the sixteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-ninth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirtieth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirty-first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirty-second N3- site, N3- is bonded to one Y3+, one Al3+, and two Si4+ atoms to form distorted NYAlSi2 trigonal pyramids that share a cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si18(N15O)2 by Materials Project

YAl6Si18(N15O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to six N+2.97- and one O2- atom. There are a spread of Y–N bond distances ranging from 2.31–2.82 Å. The Y–O bond length is 2.61 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is one shorter (1.83 Å) and two longer (1.86 Å) Al–N bond length. The Al–O bond length is 1.84 Å. In the second Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form distorted AlN3O tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN4 tetrahedra. There is two shorter (1.80 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.86 Å. In the third Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form AlN3O tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.91 Å. The Al–O bond length is 1.83 Å. In the fourth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with eight SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. In the sixth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.87 Å. There are eighteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.75 Å. The Si–O bond length is 1.83 Å. In the second Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.73 Å. The Si–O bond length is 1.85 Å. In the third Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the ninth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.79 Å. In the tenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eleventh Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the twelfth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.80 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. The Si–O bond length is 1.78 Å. In the eighteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. There are thirty inequivalent N+2.97- sites. In the first N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the second N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the third N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the seventh N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N+2.97- site, N+2.97- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the tenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N+2.97- site, N+2.97- is bonded in a distorted trigonal planar geometry to one Y3+ and three Si4+ atoms. In the twelfth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifteenth N+2.97- site, N+2.97- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the sixteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventeenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighteenth N+2.97- site, N+2.97- is bonded to one Y3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NYAlSi2 trigonal pyramids. In the nineteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twentieth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-first N+2.97- site, N+2.97- is bonded to one Y3+ and three Si4+ atoms to form distorted NYSi3 trigonal pyramids that share corners with two NYSi3 tetrahedra and a cornercorner with one NYAlSi2 trigonal pyramid. In the twenty-second N+2.97- site, N+2.97- is bonded to one Y3+ and three Si4+ atoms to form distorted NYSi3 tetrahedra that share a cornercorner with one NYAl3 tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the twenty-third N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-fourth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-fifth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-sixth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-seventh N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-eighth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-ninth N+2.97- site, N+2.97- is bonded to one Y3+ and three Al3+ atoms to form distorted NYAl3 tetrahedra that share a cornercorner with one NYSi3 tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirtieth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9O17 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be4B4O11 by Materials Project

Na2Be4B4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.01 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.09 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.71 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.00 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.28 Å. There are thirty-two inequivalent Be2+ sites. In the first 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 1.60–1.69 Å. In the second 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 1.59–1.69 Å. In the third 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 1.61–1.69 Å. In the fourth 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 1.59–1.68 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 1.58–1.67 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 1.60–1.68 Å. In the seventh 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 1.60–1.69 Å. In the eighth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Be–O bond length. In the ninth 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. In the tenth 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. In the eleventh 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 1.61–1.68 Å. In the twelfth 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 1.61–1.68 Å. In the thirteenth 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 1.61–1.67 Å. In the fourteenth 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 1.62–1.65 Å. In the fifteenth 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 1.60–1.67 Å. In the sixteenth 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 1.61–1.68 Å. In the seventeenth 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 1.60–1.68 Å. In the eighteenth 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 1.59–1.68 Å. In the nineteenth 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 1.60–1.68 Å. In the twentieth 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 1.60–1.67 Å. In the twenty-first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Be–O bond length. In the twenty-second 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 twenty-third 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 1.61–1.68 Å. In the twenty-fourth 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 1.59–1.71 Å. In the twenty-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 1.61–1.69 Å. In the twenty-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. In the twenty-seventh 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 1.60–1.69 Å. In the twenty-eighth 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 twenty-ninth 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 1.60–1.68 Å. In the thirtieth 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 1.60–1.69 Å. In the thirty-first 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 1.61–1.68 Å. In the thirty-second 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 1.61–1.66 Å. There are thirty-two 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 1.36–1.41 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 (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the 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 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. 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 1.36–1.41 Å. 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. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. 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 1.36–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twelfth 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 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifteenth 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 sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the seventeenth 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 eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the nineteenth 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 1.36–1.41 Å. In the twentieth 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 twenty-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 twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the twenty-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 twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twenty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances rangi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li2Al3Si3ClO12 by Materials Project

Na2Li2Al3Si3O12Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.34 Å) and one longer (2.36 Å) Na–O bond lengths. The Na–Cl bond length is 2.73 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 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 two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Cu13O72 by Materials Project

Ta24Cu13O72 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fifth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.00 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.02 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3SO12 by Materials Project

Be3Fe4Si3SO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the sixth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.43 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. 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 four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 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 four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al9Si27(N15O)3 by Materials Project

Y2Al9Si27(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.35–2.71 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.20–2.69 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.92 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.91 Å. The Al–O bond length is 1.86 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.87 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.87 Å. The Al–O bond length is 2.02 Å. In the seventh Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.93 Å. In the eighth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.94 Å. In the ninth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.86 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.75 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. The Si–O bond length is 1.71 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. The Si–O bond length is 1.79 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.82 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.76 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.81 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.86 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the eighth N site, N is bonded in a distorted trigonal planar geometry to one Y, one Al, and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighteenth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the nineteenth N site, N is bonded in a 4-coordinate geometry to one Y, one Al, and two Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-sixth N site, N is bonded in a 3-coordinate geometry to one Y, one Al, and two Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-first N site, N is bonded to one Y, two Al, and one Si atom to form corner-sharing NYAl2Si tetrahedra. In the thirty-second N site, N is bonded to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3SeO12 by Materials Project

Be3Fe4Si3SeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the third Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the sixth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 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 four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. There is two shorter (1.64 Å) and two 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 four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3TeO12 by Materials Project

Be3Fe4Si3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.73 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are one shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. 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 four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 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 four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗