Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “La”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2MgNi2 by Materials Project

La2Ni2Mg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight La and four Ni atoms to form a mixture of distorted corner and face-sharing MgLa8Ni4 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.42–3.53 Å. There are a spread of Mg–Ni bond distances ranging from 2.93–3.34 Å. In the second Mg site, Mg is bonded to eight La and four Ni atoms to form a mixture of distorted corner and face-sharing MgLa8Ni4 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.40–3.49 Å. There are a spread of Mg–Ni bond distances ranging from 2.95–3.14 Å. There are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.94–3.16 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.10 Å. In the third La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.89–3.05 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.13 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six La, and one Ni atom. The Ni–Ni bond length is 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six La, and one Ni atom. The Ni–Ni bond length is 2.60 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six La, and one Ni atom. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six La, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Eu by Materials Project

EuLa3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded to twelve La atoms to form EuLa12 cuboctahedra that share corners with six equivalent EuLa12 cuboctahedra, corners with twelve LaLa8Eu4 cuboctahedra, edges with eighteen LaLa8Eu4 cuboctahedra, faces with eight equivalent EuLa12 cuboctahedra, and faces with twelve LaLa8Eu4 cuboctahedra. There are a spread of Eu–La bond distances ranging from 3.72–3.78 Å. There are four inequivalent La sites. In the first La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.68–3.84 Å. In the second La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.68–3.85 Å. In the third La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. In the fourth La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.68–3.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2C2S2O15 by Materials Project

La2C2S2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.41–2.81 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.42–2.87 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the second C site, C is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two 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 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 distorted bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.98 Å. In the sixth O site, O is bonded in a single-bond geometry to one La atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one La and one S atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one La and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La18In3Co28 by Materials Project

La18Co28In3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Co atoms. There are a spread of La–Co bond distances ranging from 3.00–3.22 Å. In the second La site, La is bonded in a 6-coordinate geometry to six Co and two equivalent In atoms. There are four shorter (2.90 Å) and two longer (3.08 Å) La–Co bond lengths. Both La–In bond lengths are 3.75 Å. In the third La site, La is bonded in a 7-coordinate geometry to six Co and two In atoms. There are a spread of La–Co bond distances ranging from 2.93–2.97 Å. There are one shorter (3.48 Å) and one longer (4.06 Å) La–In bond lengths. In the fourth La site, La is bonded in a 7-coordinate geometry to six Co and one In atom. There are four shorter (2.88 Å) and two longer (2.97 Å) La–Co bond lengths. The La–In bond length is 3.58 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Co atoms. All Co–Co bond lengths are 2.40 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to five La and five Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.47 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four La and six Co atoms. Both Co–Co bond lengths are 2.59 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to twelve La and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight La and two In atoms. The In–In bond length is 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6CoCl11 by Materials Project

La6Cl11Co crystallizes in the tetragonal P4_2/n 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 one Co and seven Cl atoms. The La–Co bond length is 3.00 Å. There are a spread of La–Cl bond distances ranging from 2.77–3.34 Å. In the second La site, La is bonded in a 8-coordinate geometry to one Co and seven Cl atoms. The La–Co bond length is 3.05 Å. There are a spread of La–Cl bond distances ranging from 2.88–3.21 Å. In the third La site, La is bonded to one Co and six Cl atoms to form distorted corner-sharing LaCoCl6 pentagonal bipyramids. The La–Co bond length is 2.45 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.20 Å. Co is bonded to six La atoms to form CoLa6 octahedra that share corners with four equivalent ClLa4 tetrahedra and edges with two equivalent ClLa4 tetrahedra. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three La atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three La atoms. In the third Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fourth Cl site, Cl is bonded in a see-saw-like geometry to four La atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four La atoms. In the sixth Cl site, Cl is bonded in a distorted see-saw-like geometry to four La atoms. In the seventh Cl site, Cl is bonded to four La atoms to form distorted ClLa4 tetrahedra that share corners with two equivalent CoLa6 octahedra, an edgeedge with one CoLa6 octahedra, and an edgeedge with one ClLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3UAl8 by Materials Project

ULa3Al8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are one shorter (3.45 Å) and three longer (3.47 Å) U–La bond lengths. There are a spread of U–Al bond distances ranging from 3.30–3.33 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are three shorter (3.50 Å) and one longer (3.54 Å) La–La bond lengths. There are a spread of La–Al bond distances ranging from 3.33–3.38 Å. In the second La site, La is bonded in a 12-coordinate geometry to one U, three equivalent La, and twelve Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.43 Å. In the third La site, La is bonded in a 12-coordinate geometry to three equivalent U, one La, and twelve Al atoms. There are a spread of La–Al bond distances ranging from 3.28–3.34 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to two equivalent U, four La, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa4U2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.89 Å. In the second Al site, Al is bonded to one U, five La, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa5UAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.87 Å. In the third Al site, Al is bonded to three equivalent U, three equivalent La, and six Al atoms to form AlLa3U3Al6 cuboctahedra that share corners with eighteen AlLa4U2Al6 cuboctahedra, edges with six equivalent AlLa3U3Al6 cuboctahedra, and faces with eighteen AlLa4U2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six La and six Al atoms to form AlLa6Al6 cuboctahedra that share corners with eighteen AlLa4U2Al6 cuboctahedra, edges with six equivalent AlLa6Al6 cuboctahedra, and faces with eighteen AlLa4U2Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh by Materials Project

ThLa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six La atoms to form ThLa6Th6 cuboctahedra that share corners with twelve ThLa6Th6 cuboctahedra, edges with twelve ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent ThLa6Th6 cuboctahedra, and faces with twelve LaLa6Th6 cuboctahedra. All Th–Th bond lengths are 3.61 Å. All Th–La bond lengths are 3.65 Å. In the second Th site, Th is bonded to ten equivalent Th and six La atoms to form ThLa6Th10 cuboctahedra that share corners with ten LaLa6Th6 cuboctahedra, corners with twelve ThLa6Th6 cuboctahedra, edges with eight LaLa6Th6 cuboctahedra, edges with sixteen ThLa6Th6 cuboctahedra, faces with sixteen equivalent ThLa6Th10 cuboctahedra, and faces with eighteen LaLa6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.61–7.23 Å. All Th–La bond lengths are 3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to six equivalent Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with twelve LaLa6Th6 cuboctahedra, edges with twelve equivalent ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with twelve equivalent ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 Å. In the second La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–Th bond lengths are 3.65 Å. All La–La bond lengths are 3.61 Å. In the third La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8(BiSb)3 by Materials Project

La8(BiSb)3 crystallizes in the monoclinic C2 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 three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.29–3.54 Å. There are a spread of La–Sb bond distances ranging from 3.23–3.49 Å. In the second La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.28–3.53 Å. There are a spread of La–Sb bond distances ranging from 3.22–3.53 Å. In the third La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.28–3.51 Å. There are a spread of La–Sb bond distances ranging from 3.24–3.51 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.29–3.55 Å. There are a spread of La–Sb bond distances ranging from 3.22–3.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with two equivalent BiLa8 hexagonal bipyramids, corners with six SbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with two equivalent BiLa8 hexagonal bipyramids, and faces with six SbLa8 hexagonal bipyramids. In the second Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent BiLa8 hexagonal bipyramids, corners with four equivalent SbLa8 hexagonal bipyramids, edges with four equivalent SbLa8 hexagonal bipyramids, faces with four equivalent BiLa8 hexagonal bipyramids, and faces with four equivalent SbLa8 hexagonal bipyramids. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to eight La atoms to form distorted SbLa8 hexagonal bipyramids that share corners with four equivalent BiLa8 hexagonal bipyramids, corners with four equivalent SbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with four equivalent BiLa8 hexagonal bipyramids, and faces with four equivalent SbLa8 hexagonal bipyramids. In the second Sb site, Sb is bonded to eight La atoms to form distorted SbLa8 hexagonal bipyramids that share corners with two equivalent SbLa8 hexagonal bipyramids, corners with six BiLa8 hexagonal bipyramids, edges with four equivalent SbLa8 hexagonal bipyramids, faces with two equivalent SbLa8 hexagonal bipyramids, and faces with six BiLa8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGeIr by Materials Project

LaIrGe is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the third La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six La and three equivalent Ge atoms. All Ir–La bond lengths are 3.31 Å. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. Both Ge–La bond lengths are 3.25 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. The Ge–Ir bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Co7CuO20 by Materials Project

Sm3La5Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.30–2.69 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 2.31–2.72 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 2.30–2.70 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 2.29–2.69 Å. In the fifth 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 2.31–2.75 Å. In the sixth 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 2.31–2.78 Å. In the seventh 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 2.28–2.73 Å. In the eighth 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 2.29–2.68 Å. In the ninth 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 2.29–2.74 Å. In the tenth 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 2.29–2.76 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the twelfth 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 2.29–2.71 Å. There are twenty inequivalent La3+ sites. In the 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 2.36–2.95 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 2.36–2.94 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 2.37–2.95 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 2.34–2.94 Å. In the 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 2.36–2.95 Å. In the sixth 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 2.36–2.85 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 2.35–2.94 Å. In the 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 2.36–2.93 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 2.36–2.90 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 2.32–3.09 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 2.37–2.96 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 2.35–3.05 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 2.35–2.93 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 2.37–2.93 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 2.37–2.95 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 2.36–2.93 Å. In the seventeenth 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 2.33–2.80 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 2.36–2.94 Å. In the nineteenth 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 2.32–2.98 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 2.36–2.92 Å. There are twenty-eight 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 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.29 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 octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.98–2.29 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 16–18°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the fourth 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 14–20°. There are a spread of Co–O bond distances ranging from 2.00–2.29 Å. In the fifth 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 1.99–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the seventh 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 15–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three 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 2.00–2.27 Å. In the ninth 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 15–17°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eleventh 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 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the twelfth 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 14–18°. There are a spread of Co–O bond distances ranging from 1.98–2.30 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 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the fourteenth 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 39–42°. There are a spread of Co–O bond distances ranging from 1.95–2.06 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 39–50°. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. In the sixteenth 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 39–42°. There are a spread of Co–O bond distances ranging from 1.96–2.05 Å. In the seventeenth 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 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the eighteenth 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 41–42°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the nineteenth 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 38–48°. There are a spread of Co–O bond distances ranging from 1.95–2.05 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 40–49°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the twenty-first 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 39–46°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the twenty-second 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 39–42°. There are a spread of Co–O bond distances ranging from 1.96

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Ni7AgO20 by Materials Project

Sm3La5Ni7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.72 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 2.29–2.96 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.91 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.48 Å. In the sixth 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 2.30–2.87 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.55 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.81 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.84 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.70 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.92 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. There are twenty inequivalent La3+ sites. In the 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 2.39–3.00 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 2.37–2.90 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 2.39–2.98 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 2.35–2.98 Å. In the 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 2.38–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.54 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 2.35–2.95 Å. In the 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 2.38–2.96 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 2.37–2.90 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.58 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 2.39–3.00 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 2.36–3.08 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 2.37–2.90 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 2.38–2.90 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 2.38–3.00 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 2.38–2.97 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 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 2.38–2.89 Å. In the nineteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.65 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 2.39–2.85 Å. There are twenty-eight inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Ni–O bond distances ranging from 1.98–2.24 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ni–O bond distances ranging from 1.97–2.25 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. In the eighth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Ni–O bond distances ranging from 1.96–2.26 Å. In the ninth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the tenth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ni–O bond distances ranging from 1.97–2.22 Å. In the eleventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the twelfth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the thirteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fourteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fifteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the sixteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the seventeenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the eighteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the nineteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ni–O bond distances ranging from 1.93–2.02 Å. In the twentieth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the twenty-second Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octah

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi3B by Materials Project

LaNi3B crystallizes in the orthorhombic Cmcm 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 twelve Ni and two B atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.20 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–B bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.19 Å. Both La–B bond lengths are 3.01 Å. In the third La site, La is bonded in a 10-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 3.02–3.20 Å. Both La–B bond lengths are 2.96 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four equivalent La and two B atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted linear geometry to four La and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Ni–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two La and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent La and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi3B by Materials Project

LaNi3B crystallizes in the orthorhombic Cmcm 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 twelve Ni and two B atoms. There are a spread of La–Ni bond distances ranging from 2.95–3.18 Å. There are one shorter (2.96 Å) and one longer (3.01 Å) La–B bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 2.98–3.18 Å. Both La–B bond lengths are 3.05 Å. In the third La site, La is bonded in a 10-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 3.03–3.23 Å. Both La–B bond lengths are 2.93 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four equivalent La and two B atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted linear geometry to four La and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two La and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent La and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La19(RuO6)8 by Materials Project

La19(RuO6)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen 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 2.38–2.83 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 2.38–3.11 Å. In the third 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 2.35–2.82 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 2.37–2.77 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 2.41–2.82 Å. In the sixth 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 2.38–3.03 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 2.33–2.92 Å. In the 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 2.37–2.81 Å. In the ninth 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 2.43–2.57 Å. In the tenth 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 2.43–2.58 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 2.38–2.97 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 2.32–2.92 Å. In the thirteenth 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 2.35–2.61 Å. In the fourteenth 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 2.38–3.00 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 2.42–3.01 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 2.36–2.70 Å. In the seventeenth 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 2.37–2.81 Å. In the eighteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 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 2.41–2.74 Å. There are eight inequivalent Ru+4.88+ sites. In the first Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. In the second Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the fifth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the sixth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.06 Å. In the seventh Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the eighth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.01 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form distorted corner-sharing OLa3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the eleventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ru+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the thirty-eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-second O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-fourth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15Ge9O by Materials Project

La15Ge9O crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted edge, face, and corner-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of La–Ge bond distances ranging from 3.19–3.33 Å. In the second La site, La is bonded in a distorted single-bond geometry to five Ge and one O atom. There are a spread of La–Ge bond distances ranging from 3.14–3.91 Å. The La–O bond length is 2.67 Å. In the third La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.33 Å. In the fourth La site, La is bonded in a distorted single-bond geometry to four Ge and one O atom. There are a spread of La–Ge bond distances ranging from 3.14–3.28 Å. The La–O bond length is 2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. O is bonded in an octahedral geometry to six La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15CuGe9 by Materials Project

La15CuGe9 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted corner, edge, and face-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of La–Ge bond distances ranging from 3.22–3.38 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Cu and five Ge atoms. The La–Cu bond length is 2.90 Å. There are a spread of La–Ge bond distances ranging from 3.15–3.76 Å. In the third La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of La–Ge bond distances ranging from 3.12–3.32 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to one Cu and four Ge atoms. The La–Cu bond length is 2.93 Å. There are a spread of La–Ge bond distances ranging from 3.13–3.29 Å. Cu is bonded in an octahedral geometry to six La atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15FeGe9 by Materials Project

La15Ge9Fe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted face, edge, and corner-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of La–Ge bond distances ranging from 3.20–3.35 Å. In the second La site, La is bonded in a 4-coordinate geometry to one Fe and five Ge atoms. The La–Fe bond length is 2.72 Å. There are a spread of La–Ge bond distances ranging from 3.18–3.95 Å. In the third La site, La is bonded in a 5-coordinate geometry to one Fe and four Ge atoms. The La–Fe bond length is 2.74 Å. There are a spread of La–Ge bond distances ranging from 3.17–3.35 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of La–Ge bond distances ranging from 3.12–3.39 Å. Fe is bonded in an octahedral geometry to six La atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15Ge9Ru by Materials Project

La15RuGe9 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted edge, face, and corner-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of La–Ge bond distances ranging from 3.22–3.35 Å. In the second La site, La is bonded in a 1-coordinate geometry to one Ru and five Ge atoms. The La–Ru bond length is 2.80 Å. There are a spread of La–Ge bond distances ranging from 3.15–3.88 Å. In the third La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are three shorter (3.14 Å) and one longer (3.41 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 5-coordinate geometry to one Ru and four Ge atoms. The La–Ru bond length is 2.79 Å. There are a spread of La–Ge bond distances ranging from 3.18–3.39 Å. Ru is bonded in an octahedral geometry to six La atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms.

36 MATERIALS SCIENCE↗