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Materials Data on La7SmCo6(CuO10)2 by Materials Project

SmLa7Co6(CuO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.67 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.64 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.74 Å. There are twenty-eight 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 2.36–2.78 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. In the fifth 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 2.34–2.73 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth 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 2.38–2.77 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.06 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.99 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.04 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. In the nineteenth 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 2.33–2.81 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.91 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.02 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.00 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.03 Å. There are twenty-four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.01–2.28 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the ninth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eleventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.93–2.0

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Al5I8 by Materials Project

La10Al5I8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to three Al and four I atoms to form distorted LaAl3I4 pentagonal bipyramids that share corners with two equivalent LaAlI5 octahedra, edges with three LaAl2I4 octahedra, and edges with two equivalent LaAl3I4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are two shorter (3.22 Å) and one longer (3.28 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.32–3.48 Å. In the second La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.29–3.54 Å. There are two shorter (3.37 Å) and one longer (3.54 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Al and four I atoms to form LaAl2I4 octahedra that share corners with three LaAlI5 octahedra, edges with seven LaAlI5 octahedra, and edges with two equivalent LaAl3I4 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–2°. Both La–Al bond lengths are 3.03 Å. There are a spread of La–I bond distances ranging from 3.32–3.39 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of La–Al bond distances ranging from 3.23–3.34 Å. Both La–I bond lengths are 3.27 Å. In the fifth La site, La is bonded to one Al and five I atoms to form LaAlI5 octahedra that share corners with two LaAlI5 octahedra, corners with two equivalent LaAl3I4 pentagonal bipyramids, edges with eight LaAlI5 octahedra, and an edgeedge with one LaAl3I4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–2°. The La–Al bond length is 2.97 Å. There are a spread of La–I bond distances ranging from 3.30–3.40 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.60 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the third Al site, Al is bonded to six La atoms to form AlLa6 octahedra that share corners with four equivalent ILa5 square pyramids, edges with two equivalent AlLa6 octahedra, and edges with six ILa5 square pyramids. There are four inequivalent I sites. In the first I site, I is bonded to five La atoms to form ILa5 square pyramids that share corners with two equivalent AlLa6 octahedra, an edgeedge with one AlLa6 octahedra, and edges with four ILa5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second I site, I is bonded in a 4-coordinate geometry to four La atoms. In the third I site, I is bonded in a see-saw-like geometry to four La atoms. In the fourth I site, I is bonded to five La atoms to form ILa5 square pyramids that share edges with two equivalent AlLa6 octahedra and edges with four ILa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.40–3.90 Å. There are five inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.49–3.77 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent Mg and three La atoms. There are one shorter (3.67 Å) and two longer (3.68 Å) La–La bond lengths. In the third La site, La is bonded in a 11-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.59–3.79 Å. In the fourth La site, La is bonded to one Mg and eleven La atoms to form LaLa11Mg cuboctahedra that share corners with six equivalent LaLa11Mg cuboctahedra, edges with six equivalent LaLa10Mg2 cuboctahedra, and faces with five LaLa11Mg cuboctahedra. There are two shorter (3.64 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with six equivalent LaLa10Mg2 cuboctahedra, edges with six equivalent LaLa11Mg cuboctahedra, and faces with five LaLa11Mg cuboctahedra. Both La–La bond lengths are 3.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.51–3.65 Å. There are five inequivalent La sites. In the first La site, La is bonded to twelve La atoms to form LaLa12 cuboctahedra that share corners with eighteen LaLa12 cuboctahedra, edges with ten LaLa10Mg2 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are a spread of La–La bond distances ranging from 3.65–3.83 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of distorted corner, edge, and face-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.73 Å. In the third La site, La is bonded to two equivalent Mg and ten La atoms to form a mixture of corner, edge, and face-sharing LaLa10Mg2 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.73 Å) La–La bond lengths. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa12 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.84 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa8Mg4 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. Both La–La bond lengths are 3.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9B3C6Br5 by Materials Project

La9B3C6Br5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent La+2.89+ sites. In the first La+2.89+ site, La+2.89+ is bonded to three equivalent C4- and three equivalent Br1- atoms to form distorted LaC3Br3 octahedra that share corners with three equivalent LaC3Br3 octahedra, corners with three equivalent LaC4Br3 pentagonal bipyramids, edges with six equivalent LaC3Br3 octahedra, and edges with three equivalent LaC4Br3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–99°. There are one shorter (2.50 Å) and two longer (2.63 Å) La–C bond lengths. All La–Br bond lengths are 3.29 Å. In the second La+2.89+ site, La+2.89+ is bonded to three C4- and three Br1- atoms to form distorted LaC3Br3 octahedra that share corners with three equivalent LaC3Br3 octahedra, corners with four equivalent LaC4Br3 pentagonal bipyramids, edges with two equivalent LaC3Br3 octahedra, an edgeedge with one LaC4Br3 pentagonal bipyramid, and a faceface with one LaC4Br3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–99°. There are one shorter (2.53 Å) and two longer (2.61 Å) La–C bond lengths. There are two shorter (3.29 Å) and one longer (3.35 Å) La–Br bond lengths. In the third La+2.89+ site, La+2.89+ is bonded to four C4- and three Br1- atoms to form distorted LaC4Br3 pentagonal bipyramids that share corners with seven LaC3Br3 octahedra, edges with four LaC3Br3 octahedra, a faceface with one LaC3Br3 octahedra, and faces with two equivalent LaC4Br3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–46°. There are two shorter (2.75 Å) and two longer (2.79 Å) La–C bond lengths. There are one shorter (3.15 Å) and two longer (3.32 Å) La–Br bond lengths. In the fourth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to three C4- and three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.66 Å) La–C bond lengths. There are one shorter (3.32 Å) and two longer (3.41 Å) La–Br bond lengths. In the fifth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to four equivalent C4- and two equivalent Br1- atoms. All La–C bond lengths are 2.81 Å. Both La–Br bond lengths are 3.30 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 150 degrees geometry to two C4- atoms. Both B–C bond lengths are 1.49 Å. In the second B1+ site, B1+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.49 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the third C4- site, C4- is bonded in a 6-coordinate geometry to five La+2.89+ and one B1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five La+2.89+ atoms to form a mixture of distorted edge and corner-sharing BrLa5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.89+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six La+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9B3C6I5 by Materials Project

La9B3C6I5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent La+2.89+ sites. In the first La+2.89+ site, La+2.89+ is bonded to four C4- and three I1- atoms to form distorted LaC4I3 pentagonal bipyramids that share corners with seven LaC3I3 octahedra, edges with four LaC3I3 octahedra, a faceface with one LaC3I3 octahedra, and faces with two equivalent LaC4I3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–45°. There are two shorter (2.80 Å) and two longer (2.82 Å) La–C bond lengths. There are one shorter (3.33 Å) and two longer (3.49 Å) La–I bond lengths. In the second La+2.89+ site, La+2.89+ is bonded to three equivalent C4- and three equivalent I1- atoms to form distorted LaC3I3 octahedra that share corners with three equivalent LaC3I3 octahedra, corners with three equivalent LaC4I3 pentagonal bipyramids, edges with six equivalent LaC3I3 octahedra, and edges with three equivalent LaC4I3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–101°. There are one shorter (2.51 Å) and two longer (2.64 Å) La–C bond lengths. There are two shorter (3.45 Å) and one longer (3.47 Å) La–I bond lengths. In the third La+2.89+ site, La+2.89+ is bonded in a 8-coordinate geometry to four equivalent C4- and four I1- atoms. All La–C bond lengths are 2.85 Å. There are two shorter (3.57 Å) and two longer (3.82 Å) La–I bond lengths. In the fourth La+2.89+ site, La+2.89+ is bonded to three C4- and three I1- atoms to form distorted LaC3I3 octahedra that share corners with three equivalent LaC3I3 octahedra, corners with four equivalent LaC4I3 pentagonal bipyramids, edges with two equivalent LaC3I3 octahedra, an edgeedge with one LaC4I3 pentagonal bipyramid, and a faceface with one LaC4I3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–101°. There are one shorter (2.54 Å) and two longer (2.64 Å) La–C bond lengths. There are two shorter (3.47 Å) and one longer (3.49 Å) La–I bond lengths. In the fifth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to three C4- and three I1- atoms. There are one shorter (2.46 Å) and two longer (2.68 Å) La–C bond lengths. There are one shorter (3.48 Å) and two longer (3.51 Å) La–I bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.49 Å. In the second B1+ site, B1+ is bonded in a bent 150 degrees geometry to two C4- atoms. Both B–C bond lengths are 1.49 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the third C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five La+2.89+ atoms to form a mixture of distorted edge and corner-sharing ILa5 trigonal bipyramids. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six La+2.89+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six La+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCO4 by Materials Project

LaCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.75 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.47–2.65 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent La and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent La and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three La atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ni3Sn8 by Materials Project

La4Ni3Sn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.54 Å. There are a spread of La–Sn bond distances ranging from 3.39–3.59 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.72 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.38–3.64 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.59 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.58 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.23 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B4Br5 by Materials Project

La4B4Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.84 Å. There are a spread of La–Br bond distances ranging from 3.08–3.36 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.29 Å. In the third La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.83 Å. There are a spread of La–Br bond distances ranging from 3.10–3.27 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Br1- atoms. All La–B bond lengths are 2.68 Å. There are a spread of La–Br bond distances ranging from 3.23–3.38 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.60–1.68 Å. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.96 Å. In the third B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La+2.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the fifth Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent La+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7(FeO8)2 by Materials Project

La7(FeO8)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.23–2.76 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.55–2.70 Å. In the fifth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five La and one Fe atom to form distorted OLa5Fe octahedra that share corners with thirteen OLa4Fe square pyramids, edges with two OLa4Fe square pyramids, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. In the second O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share a cornercorner with one OLa5Fe octahedra, corners with eight OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. The corner-sharing octahedral tilt angles are 4°. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three La and one Fe atom. In the fourth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share a cornercorner with one OLa5Fe octahedra, corners with five OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, edges with three equivalent OLa4Fe square pyramids, an edgeedge with one OLa4 tetrahedra, a faceface with one OLa5Fe octahedra, and faces with two OLa4Fe square pyramids. The corner-sharing octahedral tilt angles are 45°. In the fifth O site, O is bonded to four La atoms to form distorted OLa4 tetrahedra that share corners with nine OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, and edges with four OLa4Fe square pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to five La atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three La and one Fe atom. In the eighth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with four equivalent OLa5Fe octahedra, corners with seven OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. The corner-sharing octahedra tilt angles range from 8–22°. In the ninth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with thirteen OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. In the tenth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with three equivalent OLa5Fe octahedra, corners with three OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, edges with three equivalent OLa4Fe square pyramids, an edgeedge with one OLa4 tetrahedra, and faces with three OLa4Fe square pyramids. The corner-sharing octahedra tilt angles range from 47–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3 by Materials Project

BaLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded to twelve La atoms to form BaLa12 cuboctahedra that share corners with six equivalent BaLa12 cuboctahedra, corners with twelve LaBa4La8 cuboctahedra, edges with eighteen LaBa4La8 cuboctahedra, faces with eight equivalent BaLa12 cuboctahedra, and faces with twelve LaBa4La8 cuboctahedra. There are a spread of Ba–La bond distances ranging from 3.93–3.97 Å. There are five inequivalent La sites. In the first La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the second La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. All La–La bond lengths are 3.76 Å. In the third La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the fourth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are one shorter (3.72 Å) and one longer (4.22 Å) La–La bond lengths. In the fifth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5La3(GaO4)4 by Materials Project

Ba5La3(GaO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.27 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.33 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.31 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.18 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.89 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.89 Å. In the third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the second Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 7–36°. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the fourth O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 4–36°. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four Ba, one La, and one Ga atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two La, and one Ga atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba, one La, and one Ga atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, two La, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(B3Ru4)2 by Materials Project

La3Ru8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two La, twelve Ru, and six equivalent B atoms. Both La–La bond lengths are 3.21 Å. There are four shorter (3.19 Å) and eight longer (3.21 Å) La–Ru bond lengths. There are four shorter (3.25 Å) and two longer (3.26 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. In the third La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) B–La bond lengths. There are four shorter (2.21 Å) and two longer (2.26 Å) B–Ru bond lengths. In the third B site, B is bonded in a 5-coordinate geometry to four equivalent La and five Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17La12Zr8O48 by Materials Project

Li17La12Zr8O48 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.92 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.34 Å. In the third Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.27 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the fourth La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr site, Zr is bonded in an octahedral geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the second O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the third O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fourth O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to one Li, two La, and one Zr atom. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Zr atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the ninth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the tenth O site, O is bonded to one Li, two La, and one Zr atom to form OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the eleventh O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2I6O19 by Materials Project

La2O19I6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted q6 geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.67 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one La and two I atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) O–I bond lengths. In the ninth O site, O is bonded in a distorted single-bond geometry to one La and two I atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.86 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one La atom. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to four O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B4I5 by Materials Project

La4B4I5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the second La+2.75+ site, La+2.75+ is bonded to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 Å. In the third La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five I1- atoms. There are a spread of La–B bond distances ranging from 2.69–2.86 Å. There are a spread of La–I bond distances ranging from 3.32–3.62 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five I1- atoms. There are a spread of La–B bond distances ranging from 2.68–2.86 Å. There are a spread of La–I bond distances ranging from 3.33–3.61 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There is one shorter (1.61 Å) and two longer (1.69 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.95 Å. In the third B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fifth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9La12(SnO6)8 by Materials Project

Li9La12(SnO6)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–O bond lengths are 1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the third La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. In the fourth La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with four LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the second O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fifth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the sixth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the seventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the eighth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the ninth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the eleventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Si4I3 by Materials Project

La4Si4I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 10-coordinate geometry to nine Si2- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.17–3.28 Å. The La–I bond length is 3.33 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to six Si2- and three I1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.20 Å. There are one shorter (3.31 Å) and two longer (3.37 Å) La–I bond lengths. In the third La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four Si2- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.39–3.59 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to five Si2- and three I1- atoms to form distorted face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.02–3.16 Å. There are two shorter (3.24 Å) and one longer (3.33 Å) La–I bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. The Si–Si bond length is 2.44 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms.

36 MATERIALS SCIENCE↗