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Materials Data on LaCe by Materials Project

CeLa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ce and six equivalent La atoms to form CeLa6Ce6 cuboctahedra that share corners with twelve CeLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve equivalent LaLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with twelve equivalent LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the second Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the third Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. There are two inequivalent La sites. In the first La site, La is bonded to six Ce and six equivalent La atoms to form LaLa6Ce6 cuboctahedra that share corners with twelve LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve LaLa6Ce6 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve CeLa6Ce6 cuboctahedra. All La–La bond lengths are 3.55 Å. In the second La site, La is bonded to six Ce and ten equivalent La atoms to form LaLa10Ce6 cuboctahedra that share corners with ten CeLa6Ce6 cuboctahedra, corners with twelve LaLa6Ce6 cuboctahedra, edges with eight CeLa6Ce6 cuboctahedra, edges with sixteen LaLa6Ce6 cuboctahedra, faces with sixteen equivalent LaLa10Ce6 cuboctahedra, and faces with eighteen CeLa6Ce6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.55–7.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ni5S21 by Materials Project

La9Ni5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.03 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.09 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.08 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.11 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.06 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. There are ten inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the second Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.10 Å. In the third Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.07 Å. In the fourth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.16–3.09 Å. In the fifth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.09 Å. In the sixth Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the seventh Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.43–2.46 Å. In the eighth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.50 Å. In the ninth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.42–2.50 Å. In the tenth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.44–2.46 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the ninth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the tenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the fifteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the sixteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the seventeenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the nineteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twentieth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-second S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-third S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(AlI)2 by Materials Project

La3(AlI)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first 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 3.21–3.33 Å. Both La–I bond lengths are 3.23 Å. In the second La site, La is bonded to three Al and four I atoms to form distorted edge-sharing LaAl3I4 pentagonal bipyramids. There are two shorter (3.19 Å) and one longer (3.31 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.32–3.54 Å. In the third La site, La is bonded in a 8-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.28–3.58 Å. There are one shorter (3.45 Å) and two longer (3.47 Å) La–I bond lengths. There are two 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 (2.57 Å) and two longer (2.63 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. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the second I site, I is bonded to five La atoms to form distorted edge-sharing ILa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9(SbO)5 by Materials Project

La9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La+2.78+ sites. In the first La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.34 Å) and one longer (3.39 Å) La–Sb bond lengths. The La–O bond length is 2.41 Å. In the second La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.30–3.37 Å. The La–O bond length is 2.39 Å. In the third La+2.78+ site, La+2.78+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and four O2- atoms. There are one shorter (3.47 Å) and one longer (3.55 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La+2.78+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one OLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La+2.78+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five La+2.78+ atoms to form distorted OLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La+2.78+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one OLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one OLa5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Al13 by Materials Project

La16Al13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.26–3.57 Å. In the second La site, La is bonded in a 5-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.32–3.63 Å. In the third La site, La is bonded in a 6-coordinate geometry to seven Al atoms. There are a spread of La–Al bond distances ranging from 3.29–3.79 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to nine Al atoms. There are a spread of La–Al bond distances ranging from 3.20–3.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to nine La and three equivalent Al atoms to form face-sharing AlLa9Al3 cuboctahedra. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight La and two Al atoms. The Al–Al bond length is 2.67 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eleven La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3B(CBr)2 by Materials Project

La3B(CBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded to three C4- and three Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.48 Å) and two longer (2.66 Å) La–C bond lengths. There are two shorter (3.12 Å) and one longer (3.39 Å) La–Br bond lengths. In the second La+2.33+ site, La+2.33+ is bonded to three C4- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.50 Å) and two longer (2.67 Å) La–C bond lengths. There are two shorter (3.19 Å) and one longer (3.43 Å) La–Br bond lengths. In the third La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to four C4- and four Br1- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.22–3.42 Å. B3+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg by Materials Project

MgLa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight La atoms. There are a spread of Mg–La bond distances ranging from 3.35–3.51 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and eight La atoms. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–La bond distances ranging from 3.47–3.69 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to two equivalent Mg and six La atoms. There are four shorter (3.43 Å) and two longer (3.45 Å) Mg–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Mg and two equivalent La atoms. Both La–La bond lengths are 3.40 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Mg and two equivalent La atoms. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5(Sn5Ir2)2 by Materials Project

La5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All La–Ir bond lengths are 3.53 Å. There are eight shorter (3.33 Å) and four longer (3.58 Å) La–Sn bond lengths. In the second La site, La is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing LaSn8Ir4 cuboctahedra. All La–Ir bond lengths are 3.37 Å. There are a spread of La–Sn bond distances ranging from 3.21–3.39 Å. In the third La site, La is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All La–Ir bond lengths are 3.70 Å. There are a spread of La–Sn bond distances ranging from 3.56–3.65 Å. Ir is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Ir, and three Sn atoms. There are one shorter (2.97 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ir, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3MnO7 by Materials Project

La3MnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.99 Å. In the second La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.93 Å. In the third La+2.33+ site, La+2.33+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share faces with four equivalent LaO12 cuboctahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.15 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La+2.33+ and one Mn7+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five La+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7CoI12 by Materials Project

La7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The La–Co bond length is 2.82 Å. There are a spread of La–I bond distances ranging from 3.26–3.50 Å. In the second La site, La is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The La–Co bond length is 2.81 Å. There are a spread of La–I bond distances ranging from 3.25–3.49 Å. In the third La site, La is bonded to six I atoms to form edge-sharing LaI6 octahedra. There are three shorter (3.20 Å) and three longer (3.27 Å) La–I bond lengths. Co is bonded in an octahedral geometry to six La atoms. There are four inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In vivo evolution of lactic acid hyper-tolerant Clostridium thermocellum

Lactic acid (LA) has several applications in the food, cosmetics and pharmaceutical industries, as well as in the production of biodegradable plastic polymers, namely polylactides. Industrial production of LA is essentially based on microbial fermentation. Recent reports have shown the potential of the cellulolytic bacterium Clostridium thermocellum for direct LA production from inexpensive lignocellulosic biomass. However, C. thermocellum is highly sensitive to acids and does not grow at pH < 6.0. Improvement of LA tolerance of this microorganism is pivotal for its application in cost-efficient production of LA. In the present study, the LA tolerance of C. thermocellum strains LL345 (wild-type fermentation profile) and LL1111 (high LA yield) was increased by adaptive laboratory evolution. At large inoculum size (10 %), the maximum tolerated LA concentration of strain LL1111 was more than doubled, from 15 g/L to 35 g/L, while subcultures evolved from LL345 showed 50–85 % faster growth in medium containing 45 g/L LA. Gene mutations (pyruvate phosphate dikinase, histidine protein kinase/phosphorylase) possibly affecting carbohydrate and/or phosphate metabolism have been detected in most LA-adapted populations. Although improvement of LA tolerance may sometimes also enable higher LA production in microorganisms, C. thermocellum LA-adapted cultures showed a yield of LA, and generally of other organic acids, similar to or lower than parental strains. Based on its improved LA tolerance and LA titer similar to its parent strain (LL1111), mixed adapted culture LL1630 showed the highest performing phenotype and could serve as a framework for improving LA production by further metabolic engineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on La6S4BrN3 by Materials Project

La6N3S4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent N3-, three S2-, and one Br1- atom. There are one shorter (2.40 Å) and two longer (2.49 Å) La–N bond lengths. There are two shorter (3.04 Å) and one longer (3.19 Å) La–S bond lengths. The La–Br bond length is 3.26 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3-, four S2-, and one Br1- atom. There are one shorter (2.41 Å) and one longer (2.50 Å) La–N bond lengths. There are two shorter (2.87 Å) and two longer (3.06 Å) La–S bond lengths. The La–Br bond length is 3.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3-, four S2-, and one Br1- atom. The La–N bond length is 2.21 Å. There are two shorter (2.93 Å) and two longer (3.00 Å) La–S bond lengths. The La–Br bond length is 3.18 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Br1- atoms. Both La–N bond lengths are 2.42 Å. There are a spread of La–S bond distances ranging from 3.09–3.12 Å. Both La–Br bond lengths are 3.19 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.45 Å. There are a spread of La–S bond distances ranging from 2.83–3.34 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) La–N bond lengths. There are two shorter (2.97 Å) and two longer (3.01 Å) La–S bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with two equivalent NLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, edges with four equivalent SLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with eight SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, an edgeedge with one SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–68°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three SLa6 octahedra, corners with six NLa4 tetrahedra, edges with three SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–38°. In the third S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with four equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with four equivalent NLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with five NLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with four equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Al5Br4 by Materials Project

La10Al5Br4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to five Al and one Br atom. There are one shorter (3.26 Å) and four longer (3.35 Å) La–Al bond lengths. The La–Br bond length is 3.22 Å. In the second La site, La is bonded in a 8-coordinate geometry to three equivalent Al and five Br atoms. There are one shorter (3.23 Å) and two longer (3.24 Å) La–Al bond lengths. There are a spread of La–Br bond distances ranging from 3.11–3.54 Å. In the third La site, La is bonded to five Al atoms to form a mixture of distorted corner and edge-sharing LaAl5 trigonal bipyramids. There are a spread of La–Al bond distances ranging from 3.33–3.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to eight La and one Al atom. The Al–Al bond length is 2.79 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 6-coordinate geometry to six equivalent La atoms. In the second Br site, Br is bonded to five La atoms to form corner-sharing BrLa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4C5Cl2 by Materials Project

La4C5Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.50–2.84 Å. There are one shorter (2.99 Å) and one longer (3.03 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.77 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.16 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.90 Å. The La–Cl bond length is 3.54 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.54–2.89 Å. The La–Cl bond length is 3.51 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.84 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) La–Cl bond lengths. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.56–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.16 Å. In the eighth La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three CLa5C octahedra and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–105°. There are a spread of La–C bond distances ranging from 2.46–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. There are ten inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.31 Å. In the second C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the sixth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the seventh C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.31 Å. In the eighth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the ninth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share a cornercorner with one LaC5Cl3 hexagonal bipyramid, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the tenth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with two equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5V3S6O7 by Materials Project

La5V3S6O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.13–3.19 Å. There are a spread of La–O bond distances ranging from 2.36–2.58 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.67 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.00–3.15 Å. There are a spread of La–O bond distances ranging from 2.48–2.56 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.01–3.22 Å. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.77 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.75 Å. In the seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.00–3.15 Å. There are a spread of La–O bond distances ranging from 2.48–2.56 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.66 Å. In the ninth La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.01–3.23 Å. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.12–3.20 Å. There are a spread of La–O bond distances ranging from 2.35–2.58 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded in a distorted linear geometry to four S2- and two O2- atoms. There are a spread of V–S bond distances ranging from 2.50–2.58 Å. There is one shorter (1.82 Å) and one longer (1.87 Å) V–O bond length. In the second V+3.67+ site, V+3.67+ is bonded to four S2- and two O2- atoms to form distorted edge-sharing VS4O2 octahedra. There are a spread of V–S bond distances ranging from 2.54–2.59 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded in a distorted linear geometry to four S2- and two O2- atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) V–S bond lengths. There is one shorter (1.82 Å) and one longer (1.87 Å) V–O bond length. In the fourth V+3.67+ site, V+3.67+ is bonded in a 6-coordinate geometry to four S2- and two O2- atoms. There are a spread of V–S bond distances ranging from 2.46–2.60 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) V–O bond length. In the fifth V+3.67+ site, V+3.67+ is bonded in a 6-coordinate geometry to four S2- and two O2- atoms. There are a spread of V–S bond distances ranging from 2.46–2.60 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) V–O bond length. In the sixth V+3.67+ site, V+3.67+ is bonded to four S2- and two O2- atoms to form distorted edge-sharing VS4O2 octahedra. There are a spread of V–S bond distances ranging from 2.51–2.60 Å. There is one shorter (1.95 Å) and one longer (1.99 Å) V–O bond length. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent V+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V+3.67+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent V+3.67+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra and edges with two equivalent OLa3V tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V+3.67+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form distorted OLa3V tetrahedra that share corners with three OLa3V tetrahedra and edges with two equivalent OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra. In the seventh O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra and edges with two equivalent OLa3V tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the tenth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the thirteenth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form distorted OLa3V tetrahedra that share corners with three OLa3V tetrahedra and edges with two equivalent OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Cu7O19 by Materials Project

La8Cu7O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.37–2.78 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 2.34–2.83 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 2.34–2.79 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 2.33–2.81 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 2.35–2.78 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 2.32–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.79 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.82 Å. In the ninth 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 2.38–2.82 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.01 Å. In the eleventh La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the twelfth 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 2.35–2.80 Å. In the thirteenth 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 2.33–2.84 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the fifteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.00 Å. In the sixteenth 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 2.38–2.82 Å. There are fourteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.70 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.74 Å. In the seventh Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the tenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.03 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the thirteenth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.89–2.47 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and four Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, and an edgeedge with one OLa2Cu3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. In the nineteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, and an edgeedge with one OLa2Cu3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirty-first O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirty-eighth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga5Cl4 by Materials Project

La10Cl4Ga5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to three equivalent Ga and five Cl atoms. There are one shorter (3.10 Å) and two longer (3.17 Å) La–Ga bond lengths. There are a spread of La–Cl bond distances ranging from 3.02–3.39 Å. In the second La site, La is bonded to five Ga atoms to form a mixture of distorted edge and corner-sharing LaGa5 trigonal bipyramids. There are a spread of La–Ga bond distances ranging from 3.28–3.38 Å. In the third La site, La is bonded in a 6-coordinate geometry to five Ga and one Cl atom. There are one shorter (3.19 Å) and four longer (3.28 Å) La–Ga bond lengths. The La–Cl bond length is 3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.76 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to five La atoms to form ClLa5 square pyramids that share corners with four equivalent ClLa6 pentagonal pyramids, corners with four equivalent ClLa5 square pyramids, and edges with four equivalent ClLa6 pentagonal pyramids. In the second Cl site, Cl is bonded to six equivalent La atoms to form distorted ClLa6 pentagonal pyramids that share corners with four equivalent ClLa5 square pyramids, edges with four equivalent ClLa6 pentagonal pyramids, edges with four equivalent ClLa5 square pyramids, and a faceface with one ClLa6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga5Br4 by Materials Project

La10Br4Ga5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to five Ga atoms to form a mixture of distorted edge and corner-sharing LaGa5 trigonal bipyramids. There are a spread of La–Ga bond distances ranging from 3.28–3.41 Å. In the second La site, La is bonded in a 8-coordinate geometry to three equivalent Ga and five Br atoms. There are one shorter (3.13 Å) and two longer (3.17 Å) La–Ga bond lengths. There are a spread of La–Br bond distances ranging from 3.10–3.52 Å. In the third La site, La is bonded in a 6-coordinate geometry to five Ga and one Br atom. There are one shorter (3.13 Å) and four longer (3.31 Å) La–Ga bond lengths. The La–Br bond length is 3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded to five La atoms to form corner-sharing BrLa5 square pyramids. In the second Br site, Br is bonded in a 6-coordinate geometry to six equivalent La atoms.

36 MATERIALS SCIENCE↗