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DOE OSTI2020

Materials Data on SrLa7TiGa7O24 by Materials Project

SrLa7TiGa7O24 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.14 Å. There are six 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 2.41–3.03 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 2.41–3.05 Å. In the third 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 2.41–3.05 Å. In the fourth 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 2.41–2.98 Å. In the fifth 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 2.41–3.04 Å. In the sixth 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 2.41–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two GaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.05 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. All Ga–O bond lengths are 2.01 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–La bond length is 2.85 Å. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFeSi2 by Materials Project

HfFeSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to three Fe and eight Si atoms. There are one shorter (2.28 Å) and two longer (2.91 Å) Hf–Fe bond lengths. There are a spread of Hf–Si bond distances ranging from 2.72–3.27 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. All Hf–Fe bond lengths are 3.06 Å. There are a spread of Hf–Si bond distances ranging from 2.66–3.13 Å. In the third Hf site, Hf is bonded in a 1-coordinate geometry to three Fe and eight Si atoms. There are one shorter (2.28 Å) and two longer (2.91 Å) Hf–Fe bond lengths. There are a spread of Hf–Si bond distances ranging from 2.72–3.28 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. In the second Fe site, Fe is bonded to two Hf and four Si atoms to form distorted FeHf2Si4 octahedra that share corners with four FeHf4Fe2Si6 cuboctahedra and edges with two equivalent FeHf2Si4 octahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. In the fourth Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. In the fifth Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to four Hf, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three Hf and four Fe atoms. In the third Si site, Si is bonded in a 12-coordinate geometry to four Hf and four Fe atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Hf, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Hf, two Fe, and one Si atom. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Hf, two Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO2F3 by Materials Project

ReO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ReO2F3 ribbons oriented in the (1, 0, 0) direction. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.16 Å) Re–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.87–2.17 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa11Mg3Ga9O34 by Materials Project

SrMg3La11Ga9O34 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.95 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.08 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.48 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.54 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.59 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.61 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.59 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.59 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.59 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.60 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.56 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.82–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ga–O bond distances ranging from 1.90–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.94–2.06 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 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 2.42–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 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 2.53–2.89 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 2.45–2.81 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 2.38–2.89 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 2.50–3.03 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.03 Å. In the eighteenth 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 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth 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 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. 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 corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(ReO3)5 by Materials Project

Li(ReO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. There are twelve inequivalent Re+5.80+ sites. In the first Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the second Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the third Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the fourth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. In the fifth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.95 Å. In the sixth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the seventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the eighth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the ninth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the tenth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.89–1.93 Å. In the eleventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the twelfth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr4Nd3Ti10O30 by Materials Project

Na3Sr4Nd3Ti10O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.12 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.02 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.46 Å. In the third Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nd3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nd3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Nd3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Sr2+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La5Mn7FeO24 by Materials Project

Ca3La5Mn7FeO24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.38–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.87 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 2.42–2.82 Å. There are five 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 2.41–2.99 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 2.42–3.01 Å. In the third 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 2.44–2.85 Å. In the fourth 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 2.38–2.98 Å. In the fifth 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 2.41–2.96 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the fourth Mn+3.43+ site, Mn+3.43+ 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 1.97–2.02 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, one Mn+3.43+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.94 Å) and two longer (2.18 Å) Ti–O bond lengths. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. The Ti–N bond length is 2.05 Å. There are a spread of Ti–O bond distances ranging from 1.77–2.23 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. The Ti–N bond length is 2.12 Å. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with four OTi4 trigonal pyramids. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two equivalent NTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Li2Ti7(Sb3O14)3 by Materials Project

Li2Ba6Ti7(Sb3O14)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.67 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. There are five inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. There are five inequivalent Sb+4.78+ sites. In the first Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Sb–O bond distances ranging from 2.01–2.12 Å. In the second Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are four shorter (2.03 Å) and two longer (2.04 Å) Sb–O bond lengths. In the third Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three TiO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. All Sb–O bond lengths are 2.03 Å. In the fourth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. In the fifth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Sb–O bond distances ranging from 2.02–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, and three Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb+4.78+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two equivalent Ti+3.86+, and one Sb+4.78+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb+4.78+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two Sb+4.78+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Ti7Nb6O30 by Materials Project

Li8Ti7Nb6O30 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.38 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.54 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.58 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.37 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent NbO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.04 Å) and three longer (2.05 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.49 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent NbO6 octahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.08 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.48 Å) Li–O bond lengths. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are three shorter (1.98 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.18 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are three shorter (1.94 Å) and three longer (2.16 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ti–O bond lengths. There are six inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are three shorter (1.99 Å) and three longer (2.12 Å) Nb–O bond lengths. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six TiO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are three shorter (2.00 Å) and three longer (2.14 Å) Nb–O bond lengths. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Nb–O bond lengths are 2.03 Å. In the fourth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with nine TiO6 octahedra and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are three shorter (1.94 Å) and three longer (2.21 Å) Nb–O bond lengths. In the fifth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are three shorter (1.95 Å) and three longer (2.14 Å) Nb–O bond lengths. In the sixth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (1.98 Å) and three longer (2.12 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Nb4+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. The Ti–N bond length is 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. The Ti–N bond length is 1.96 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. The Ti–N bond length is 2.16 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.14 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are ten inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. The Ti–N bond length is 2.12 Å. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. The Ti–N bond length is 2.05 Å. There are a spread of Ti–O bond distances ranging from 1.77–2.23 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Ti–N bond length. There are two shorter (1.96 Å) and two longer (2.17 Å) Ti–O bond lengths. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.94 Å) and two longer (2.19 Å) Ti–O bond lengths. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Ti–N bond length. There are two shorter (1.95 Å) and two longer (2.17 Å) Ti–O bond lengths. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with four OTi4 trigonal pyramids. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two equivalent NTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. The Ti–N bond length is 2.14 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.18 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 2.13 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.00 Å) and one longer (2.07 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. The Ti–N bond length is 2.04 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.21 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.13 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. Both Ti–N bond lengths are 2.03 Å. There are two shorter (1.95 Å) and two longer (2.18 Å) Ti–O bond lengths. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.20 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.12 Å. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, a cornercorner with one OTi4 trigonal pyramid, and edges with four OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(PO3)3 by Materials Project

Er(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.22–2.28 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.21–2.25 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.24–2.26 Å. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.25 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–26°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–26°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Er3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Er3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Er3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Mn(NiO4)3 by Materials Project

Nd4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ni–O bond distances ranging from 2.03–2.06 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four shorter (2.03 Å) and two longer (2.04 Å) Ni–O bond lengths. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ni–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn2+, and one Ni+3.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ni+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn2+, and one Ni+3.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ni+3.33+ atoms to form distorted corner-sharing ONd2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaMgTeO6 by Materials Project

NaMgLaTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There is five shorter (1.94 Å) and one longer (1.95 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, two equivalent La3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, and one Te6+ atom.

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