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DOE OSTI2020

Materials Data on Na7Ca3Ta7Ti3O30 by Materials Project

Na7Ca3Ti3Ta7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first 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 2.37–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.01 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.03 Å. In the tenth 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 2.42–2.86 Å. In the eleventh 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 2.39–2.81 Å. In the twelfth 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 2.42–2.86 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 2.42–2.86 Å. In the fourteenth 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 2.41–2.86 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are fourteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9LaMn10O30 by Materials Project

Ca9LaMn10O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. There are twenty inequivalent Mn+3.90+ sites. In the first Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the third Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the fourth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the sixth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the seventh Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the eighth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the ninth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the tenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the eleventh Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the twelfth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the thirteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the fifteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the sixteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the seventeenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eighteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the nineteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the twentieth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTi22Fe18PbO76 by Materials Project

UTi22Fe18PbO76 crystallizes in the triclinic P1 space group. The structure is three-dimensional. U is bonded to six O atoms to form UO6 octahedra that share corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of U–O bond distances ranging from 1.90–2.30 Å. There are twenty-two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.53 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two FeO6 octahedra, corners with two FeO4 tetrahedra, edges with three TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the sixth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.36 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.27 Å. In the tenth Ti site, Ti is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.40 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.55 Å. In the twelfth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ti–O bond distances ranging from 1.81–2.22 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the sixteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.34 Å. In the seventeenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.40 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the nineteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.49 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ti–O bond distances ranging from 1.80–2.43 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ti–O bond distances ranging from 1.77–2.20 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.39 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Fe–O bond distances ranging from 1.89–2.13 Å. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the eighth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.28 Å. In the ninth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the twelfth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.56 Å. In the thirteenth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Fe–O bond distances ranging from 1.86–1.98 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fifteenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–66°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.75–1.93 Å. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Fe–O bond distances ranging from 1.87–2.18 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Nb13O60 by Materials Project

Nb13Mn27O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.13 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with eight MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are twenty-seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the eighth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, edges with three NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Mn–O bond distances ranging from 1.99–2.30 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with six NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form a mixture of face, edge, and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–O bond distances ranging from 2.03–2.20 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with eight MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the twenty-first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the twenty-second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mn–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the twenty-fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.66 Å. In the twenty-fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twenty-sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. In the twenty-seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.60 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the third O site, O is bonded to two Nb and two Mn atoms to form distorted edge-sharing OMn2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nb and two Mn atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19(Cu12O23)2 by Materials Project

Ca19(Cu12O23)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.86 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the fourth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. In the fifth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.40 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.49 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.95 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the ninth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. In the tenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the sixteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the seventeenth Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the eighteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the nineteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.02 Å. In the second Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.02 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. In the seventh 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 1.85–1.88 Å. In the eighth 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 1.89–1.96 Å. In the ninth Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.06 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the eleventh Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.98 Å. In the twelfth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. In the thirteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the fourteenth 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 1.98–2.00 Å. In the fifteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the sixteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the seventeenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. In the eighteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Cu–O bond length. In the nineteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. In the twentieth 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 1.97–2.01 Å. In the twenty-first Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.05 Å. In the twenty-second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the twenty-third 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 1.92–1.94 Å. In the twenty-fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded to two Ca and two Cu atoms to form OCa2Cu2 tetrahedra that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and an edgeedge with one OCa3Cu2 square pyramid. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Cu atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the fifth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 square pyramids. In the sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with four OCa3Cu2 square pyramids, a cornercorner with one OCa2Cu2 tetrahedra, an edgeedge with one OCa3Cu2 square pyramid, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the seventh O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two Cu atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to two Ca and two Cu atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share a cornercorner with one OCa3Cu2 square pyramid, corners with two equivalent OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 square pyramids. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the sixteenth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, edges with two OCa3Cu2 square pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the nineteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with three OCa3Cu2 square pyramids. In the twentieth O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-first O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the twenty-seventh O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 trigonal bipyramids. In the twenty-eighth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, corners with two OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and edges with three OCa3Cu2 square pyramids. In the twenty-ninth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirty-first O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, edges with two OCa3Cu2 square pyramids,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li2Fe5(SiO3)10 by Materials Project

Na3Li2Fe5(SiO3)10 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the fifth 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 2.37–2.98 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.54 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3(SbO6)2 by Materials Project

Li5La3Sb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.83 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.82 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.64 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.65 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.83 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.66 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.79 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.72 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.67 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.70 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the seventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.72 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.75 Å. In the ninth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the tenth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the eleventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. In the twelfth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the fifth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the sixth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the seventh Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the eighth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share corners with three OLi3La2Sb octahedra and a cornercorner with one OLi2La2Sb square pyramid. The corner-sharing octahedra tilt angles range from 0–56°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share a cornercorner with one OLi3La2Sb octahedra, a cornercorner with one OLi2La2Sb square pyramid, and edges with two OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 10°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted corner-sharing OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 24°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi2La2Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 19°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fortieth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2S

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Li3V10O30 by Materials Project

Na7Li3V10O30 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the second 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 2.37–2.64 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 2.36–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 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 2.39–2.61 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 2.37–2.63 Å. In the seventh 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 2.38–2.61 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the ninth 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 2.37–2.63 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the eleventh 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 2.38–2.60 Å. In the twelfth 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 2.37–2.63 Å. In the thirteenth 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 2.39–2.59 Å. In the fourteenth 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 2.38–2.59 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. There are twenty inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the thirteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fifteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventeenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eighteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the nineteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the twentieth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the thirteenth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3Nb2O12 by Materials Project

Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 1.92–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.93–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.75 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.64 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 Å. In the fourth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.63 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.58 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the seventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.63 Å. In the ninth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.71 Å. In the tenth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.64 Å. In the twelfth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.69 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with three LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–O bond distances ranging from 2.01–2.09 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 20°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 20–57°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted OLi3La2Nb octahedra that share a cornercorner with one OLi3La2Nb octahedra, a cornercorner with one OLiLa2Nb tetrahedra, and a faceface with one OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2(PO4)3 by Materials Project

Li5Mn2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.39 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.46 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.49 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.94 Å. In the seventeenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.71 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.34 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–2.09 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.67 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.42 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.36 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.78 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.48 Å. In the seventh Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.68 Å. In the eighth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one LiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form corner-sharing OLi2MnP trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+, one Mn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd20Mn20O59 by Materials Project

Nd20Mn20O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the seventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.69 Å. In the eighth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.68 Å. In the eleventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.73 Å. In the twelfth Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.84 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the fourteenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the fifteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.72 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the seventeenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.70 Å. In the twentieth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.70 Å. There are twenty inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the second Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the fourth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the fifth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the eighth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the ninth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the twelfth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the seventeenth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-nint

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn35Cu17 by Materials Project

Cu17Zn35 is gamma-brass-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.54–2.85 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the fourth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.89 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.52–2.88 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.87 Å. In the seventh Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the eighth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.85 Å. In the ninth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.85 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to one Cu and eleven Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.54–2.74 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the fourteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the fifteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.63 Å. There are thirty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.75 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.77 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Cu and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the twelfth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the thirteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the fourteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.84 Å. In the seventeenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the eighteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.85 Å. In the nineteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.88 Å. In the twenty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are two shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-second Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.87 Å. In the twenty-third Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.65 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.83 Å. In the twenty-seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.87 Å. In the twenty-eighth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.85 Å. In the thirtieth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. Both Zn–Zn bond lengths are 2.85 Å. In the thirty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.86 Å. In the thirty-second Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fourth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fifth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6La14Mn17(CuO20)3 by Materials Project

Sr6La14Mn17(CuO20)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.09 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.17 Å. There are fourteen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the second La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the third La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.46–3.18 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the tenth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the fourteenth La site, La is bonded in a 3-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.42–3.20 Å. There are seventeen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the twentieth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr14Si11Ni6 by Materials Project

Pr14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.29 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.18 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.92 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.32 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.21 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.07 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.13 Å. In the sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.22–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the seventh Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.08 Å. There are three shorter (3.12 Å) and three longer (3.13 Å) Pr–Si bond lengths. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.09–3.34 Å. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the tenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.30 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.13–3.24 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.34 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.23 Å. In the fifteenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.30 Å. In the sixteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.18 Å. In the seventeenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the eighteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.08–3.33 Å. In the nineteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.20 Å. In the twentieth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the twenty-first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the twenty-second Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. In the twenty-third Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.20–3.24 Å. In the twenty-fourth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.05 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.32 Å. In the twenty-fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.95 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.28 Å. In the twenty-sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.20–3.27 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the twenty-seventh Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.19–3.22 Å. In the twenty-eighth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.06 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.33 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.41 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.40 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.42 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.46 Å) and two longer (2.50 Å) Ni–Si bond lengths. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16MgAl14Si9O56 by Materials Project

Ca16MgAl14Si9O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.50 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.84 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.74 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.89 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.94 Å. In the eighth Ca site, Ca is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. In the tenth Ca site, Ca is bonded to four O atoms to form distorted CaO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.44 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.98 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.11 Å. In the thirteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.80 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the fifteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.80 Å. In the sixteenth Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.62 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.38 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the eleventh Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.40 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one O atom. The O–O bond length is 1.54 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mg, and one Si atom. In the seventh O site, O is bonded to two Ca and two Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded to three Ca and one Al atom to form a mixture of distorted edge and corner-sharing OCa3Al tetrahedra. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the fifteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 trigonal pyramids. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded to three Ca and one Al atom to form distorted OCa3Al trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra and an edgeedge with one OCa2Al2 trigonal pyramid. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Ca, one Mg, one Al, and one O atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, two Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and two Si atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9LaTi10O30 by Materials Project

Ca9LaTi10O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.75 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 Å. There are twenty inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is five shorter (1.98 Å) and one longer (1.99 Å) Ti–O bond length. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the eleventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the twelfth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the thirteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the fourteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fifteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the sixteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the seventeenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the eighteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the nineteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the twentieth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti+3.90+ atoms. In the thirty-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li5Al7Si29O72 by Materials Project

Na2Li5Al7Si29O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.65 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.13 Å. In the fourth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.83 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. There are twenty-nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the seventeenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.73 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the twenty-first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twenty-second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the twenty-third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the twenty-fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twenty-fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the twenty-sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the twenty-seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twenty-eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twenty-ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to one Al and one Si atom. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a linear geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Si atoms. In the thirty-third O site, O is bonded in a linear geometry to two Si atoms. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the thirty-fifth O site, O is bonded in a trigonal planar geometry to one Li and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa7Al15Si17O64 by Materials Project

KBa7Al15Si17O64 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.44 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.37 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.41 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.16 Å. In the sixth Ba site, Ba is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.33 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.30 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the fifteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ba, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ba, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ba, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent

36 MATERIALS SCIENCE↗