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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La4H9 by Materials Project

La4H9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to nine H1- atoms. There are a spread of La–H bond distances ranging from 2.40–2.77 Å. In the second La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. In the third La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. In the fourth La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four La+2.25+ atoms to form HLa4 tetrahedra that share corners with three equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and a faceface with one HLa6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the second H1- site, H1- is bonded to six La+2.25+ atoms to form HLa6 octahedra that share corners with four equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2In11Ni15 by Materials Project

La2Ni15In11 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to five Ni and eleven In atoms. There are a spread of La–Ni bond distances ranging from 3.22–3.41 Å. There are a spread of La–In bond distances ranging from 3.36–3.60 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.79 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.84 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ni and six In atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.74 Å. There are a spread of Ni–In bond distances ranging from 2.65–2.84 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.75 Å. There are a spread of Ni–In bond distances ranging from 2.65–2.79 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. There are one shorter (2.50 Å) and two longer (2.71 Å) Ni–Ni bond lengths. There are a spread of Ni–In bond distances ranging from 2.70–2.95 Å. In the fifth Ni site, Ni is bonded in a cuboctahedral geometry to six Ni and six In atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are two shorter (2.63 Å) and four longer (2.85 Å) Ni–In bond lengths. In the sixth Ni site, Ni is bonded in a cuboctahedral geometry to seven Ni and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.54 Å. There are a spread of Ni–In bond distances ranging from 2.77–2.89 Å. In the seventh Ni site, Ni is bonded in a 1-coordinate geometry to two equivalent La, six Ni, and five In atoms. Both Ni–Ni bond lengths are 2.64 Å. There are a spread of Ni–In bond distances ranging from 2.86–2.93 Å. In the eighth Ni site, Ni is bonded in a 11-coordinate geometry to one La, five Ni, and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.78 Å. There are a spread of Ni–In bond distances ranging from 2.64–2.79 Å. In the ninth Ni site, Ni is bonded in a 11-coordinate geometry to one La, six Ni, and four In atoms. There are one shorter (2.56 Å) and one longer (2.84 Å) Ni–Ni bond lengths. There are one shorter (2.59 Å) and three longer (2.61 Å) Ni–In bond lengths. In the tenth Ni site, Ni is bonded in a 11-coordinate geometry to one La, five Ni, and five In atoms. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.71 Å. In the eleventh Ni site, Ni is bonded in a 11-coordinate geometry to one La, five Ni, and five In atoms. There are a spread of Ni–In bond distances ranging from 2.59–2.73 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to two equivalent La, eight Ni, and one In atom. The In–In bond length is 3.09 Å. In the second In site, In is bonded in a 6-coordinate geometry to two equivalent La, seven Ni, and two In atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. In the third In site, In is bonded in a 6-coordinate geometry to two equivalent La, eight Ni, and one In atom. The In–In bond length is 3.03 Å. In the fourth In site, In is bonded in a 6-coordinate geometry to two equivalent La, seven Ni, and two In atoms. There are one shorter (3.00 Å) and one longer (3.08 Å) In–In bond lengths. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent La, seven Ni, and four In atoms. In the sixth In site, In is bonded in a 9-coordinate geometry to two equivalent La, six Ni, and five In atoms. The In–In bond length is 2.92 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to two equivalent La, six Ni, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3O by Materials Project

La5Pb3O crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted single-bond geometry to five Pb and one O atom. There are a spread of La–Pb bond distances ranging from 3.38–3.66 Å. The La–O bond length is 2.38 Å. In the second La site, La is bonded in a distorted single-bond geometry to five Pb and one O atom. There are a spread of La–Pb bond distances ranging from 3.37–3.65 Å. The La–O bond length is 2.38 Å. In the third La site, La is bonded to six Pb atoms to form distorted corner-sharing LaPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of La–Pb bond distances ranging from 3.38–3.81 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight La atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to ten La atoms. O is bonded in a tetrahedral geometry to four La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La21Mn8Bi7C12 by Materials Project

La21Mn8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.56 Å. There are two shorter (3.46 Å) and one longer (4.02 Å) La–Bi bond lengths. In the second La site, La is bonded to three equivalent C and three equivalent Bi atoms to form distorted LaBi3C3 octahedra that share corners with six equivalent LaBi3C3 octahedra, edges with three equivalent LaBi3C3 octahedra, and a faceface with one LaBi6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. All La–C bond lengths are 2.70 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded to six equivalent Bi atoms to form face-sharing LaBi6 octahedra. All La–Bi bond lengths are 3.46 Å. Mn is bonded in a trigonal planar geometry to three equivalent C atoms. All Mn–C bond lengths are 1.93 Å. C is bonded to four La and two equivalent Mn atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bonded to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(TmS2)11 by Materials Project

La4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Tm–S bond distances ranging from 2.68–2.87 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.78 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.65–2.76 Å. In the fifth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the sixth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.71 Å) and two longer (2.72 Å) Tm–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.06 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 trigonal bipyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with two equivalent SLa3Tm2 trigonal bipyramids, a cornercorner with one SLaTm3 trigonal pyramid, an edgeedge with one SLa2Tm3 square pyramid, and edges with five SLa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with six SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with four SLa2Tm3 square pyramids, edges with two SLa2Tm3 trigonal bipyramids, and an edgeedge with one SLaTm3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with four SLa3Tm2 trigonal bipyramids, edges with five SLa2Tm3 square pyramids, an edgeedge with one SLa3Tm2 trigonal bipyramid, and edges with two equivalent SLaTm3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with four SLa2Tm3 square pyramids, and edges with three SLa3Tm2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Tm3+ and three La+2.75+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with six SLa2Tm3 square pyramids, edges with two SLa2Tm3 square pyramids, edges with six SLa2Tm3 trigonal bipyramids, and edges with two equivalent SLaTm3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Tm3+ and one La+2.75+ atom to form distorted SLaTm3 trigonal pyramids that share corners with four SLa2Tm3 square pyramids, corners with two SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with three SLa2Tm3 square pyramids, and edges with two equivalent SLa3Tm2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the eleventh S2- site, S2- is bonded to two equivalent Tm3+ and three La+2.75+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa2Tm3 trigonal bipyramids, a cornercorner with one SLaTm3 trigonal pyramid, edges with three SLa2Tm3 square pyramids, and edges with five SLa2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(DyS2)11 by Materials Project

La4(DyS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with three DyS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with four equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Dy–S bond distances ranging from 2.71–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Dy–S bond distances ranging from 2.66–2.80 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent DyS7 pentagonal bipyramids, and edges with four DyS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Dy–S bond distances ranging from 2.67–2.81 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, a cornercorner with one DyS7 pentagonal bipyramid, edges with four equivalent DyS6 octahedra, and edges with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Dy–S bond distances ranging from 2.67–2.78 Å. In the fifth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Dy–S bond distances ranging from 2.66–2.79 Å. In the sixth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Dy–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.09 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 trigonal bipyramids that share corners with two equivalent SLa2Dy3 square pyramids, corners with two equivalent SLa3Dy2 trigonal bipyramids, corners with two SLaDy3 trigonal pyramids, an edgeedge with one SLa2Dy3 square pyramid, edges with five SLa2Dy3 trigonal bipyramids, and edges with two equivalent SDy4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Dy3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with six SLa2Dy3 trigonal bipyramids, corners with two equivalent SLaDy3 trigonal pyramids, edges with four SLa2Dy3 square pyramids, edges with two SLa2Dy3 trigonal bipyramids, and an edgeedge with one SLaDy3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with two equivalent SLa2Dy3 square pyramids, corners with four SLa3Dy2 trigonal bipyramids, edges with five SLa2Dy3 square pyramids, an edgeedge with one SLa3Dy2 trigonal bipyramid, and edges with two equivalent SLaDy3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with four SLa2Dy3 square pyramids, corners with two equivalent SLa3Dy2 trigonal bipyramids, corners with two equivalent SLaDy3 trigonal pyramids, edges with four SLa2Dy3 square pyramids, and edges with three SLa3Dy2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Dy3+ and three La+2.75+ atoms to form distorted SLa3Dy2 trigonal bipyramids that share corners with six SLa2Dy3 square pyramids, corners with four equivalent SDy4 trigonal pyramids, edges with two SLa2Dy3 square pyramids, edges with six SLa2Dy3 trigonal bipyramids, and edges with three SLaDy3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Dy3+ and one La+2.75+ atom to form distorted SLaDy3 trigonal pyramids that share corners with four SLa2Dy3 square pyramids, corners with two SLa2Dy3 trigonal bipyramids, corners with five SLaDy3 trigonal pyramids, edges with three SLa2Dy3 square pyramids, and edges with two equivalent SLa3Dy2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the tenth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share corners with five SLa2Dy3 trigonal bipyramids, corners with five SLaDy3 trigonal pyramids, edges with three SLa2Dy3 trigonal bipyramids, and edges with two equivalent SDy4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Dy3+ and three La+2.75+ atoms to form distorted SLa3Dy2 trigonal bipyramids that share corners with four SLa2Dy3 square pyramids, corners with two equivalent SLa2Dy3 trigonal bipyramids, a cornercorner with one SLaDy3 trigonal pyramid, edges with three SLa2Dy3 square pyramids, and edges with five SLa2Dy3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La21Mn8Sb7C12 by Materials Project

La21Mn8C12Sb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La+2.52+ sites. In the first La+2.52+ site, La+2.52+ is bonded in a distorted L-shaped geometry to two equivalent C4- and three Sb3- atoms. Both La–C bond lengths are 2.55 Å. There are two shorter (3.44 Å) and one longer (3.96 Å) La–Sb bond lengths. In the second La+2.52+ site, La+2.52+ is bonded to three equivalent C4- and three equivalent Sb3- atoms to form LaSb3C3 octahedra that share corners with six equivalent LaSb3C3 octahedra, edges with three equivalent LaSb3C3 octahedra, and a faceface with one LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. All La–C bond lengths are 2.72 Å. All La–Sb bond lengths are 3.37 Å. In the third La+2.52+ site, La+2.52+ is bonded to six equivalent Sb3- atoms to form face-sharing LaSb6 octahedra. All La–Sb bond lengths are 3.44 Å. Mn2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Mn–C bond lengths are 1.94 Å. C4- is bonded to four La+2.52+ and two equivalent Mn2+ atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent SbLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine La+2.52+ atoms. In the second Sb3- site, Sb3- is bonded to twelve equivalent La+2.52+ atoms to form SbLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3Fe4CoO15 by Materials Project

Sr2La3Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) La–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (1.97 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms. In the third O site, O is bonded to two Sr, two equivalent La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the fifth O site, O is bonded to two equivalent Sr, two La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La21Mn8Sn7C12 by Materials Project

La21Mn8Sn7C12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to three Sn and two equivalent C atoms. There are two shorter (3.44 Å) and one longer (3.97 Å) La–Sn bond lengths. Both La–C bond lengths are 2.59 Å. In the second La site, La is bonded to three equivalent Sn and three equivalent C atoms to form distorted LaSn3C3 octahedra that share corners with six equivalent LaSn3C3 octahedra, edges with three equivalent LaSn3C3 octahedra, and a faceface with one LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. All La–Sn bond lengths are 3.38 Å. All La–C bond lengths are 2.74 Å. In the third La site, La is bonded to six equivalent Sn atoms to form face-sharing LaSn6 octahedra. All La–Sn bond lengths are 3.47 Å. Mn is bonded in a trigonal planar geometry to three equivalent C atoms. All Mn–C bond lengths are 1.92 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine La atoms. In the second Sn site, Sn is bonded to twelve equivalent La atoms to form SnLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to four La and two equivalent Mn atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent SnLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Al4Fe9P by Materials Project

La6Fe9Al4P crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe, three equivalent Al, and two equivalent P atoms. The La–Fe bond length is 3.16 Å. There are two shorter (3.32 Å) and one longer (3.34 Å) La–Al bond lengths. Both La–P bond lengths are 3.31 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight Fe, four equivalent Al, and one P atom. There are four shorter (3.09 Å) and four longer (3.23 Å) La–Fe bond lengths. All La–Al bond lengths are 3.26 Å. The La–P bond length is 3.34 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.56 Å. Both Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.52 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Al bond lengths are 2.57 Å. Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.73 Å. P is bonded in a distorted q6 geometry to ten La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdNi by Materials Project

La4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All La–Ni bond lengths are 2.93 Å. All La–Cd bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both La–Ni bond lengths are 2.92 Å. Both La–Cd bond lengths are 3.65 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both La–Ni bond lengths are 3.64 Å. Both La–Cd bond lengths are 3.44 Å. Ni is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa4Os by Materials Project

LaOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All La–Os bond lengths are 3.54 Å. There are a spread of La–Ga bond distances ranging from 3.06–3.50 Å. In the second La site, La is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of La–Ga bond distances ranging from 3.10–3.54 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.62–2.69 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent La and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.60–2.69 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three La, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.83 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two La, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.78 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four La, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the sixth Ga site, Ga is bonded to six La and six Ga atoms to form face-sharing GaLa6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(YS2)11 by Materials Project

La4(YS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.08 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.48 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Y–S bond distances ranging from 2.71–2.90 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Y–S bond distances ranging from 2.66–2.80 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Y–S bond distances ranging from 2.67–2.82 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Y–S bond distances ranging from 2.68–2.79 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Y–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La+2.75+ and three Y3+ atoms to form distorted SLa2Y3 trigonal bipyramids that share corners with two equivalent SLa2Y3 square pyramids, corners with two equivalent SLa3Y2 trigonal bipyramids, corners with two SLaY3 trigonal pyramids, an edgeedge with one SLa2Y3 square pyramid, edges with five SLa2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one La+2.75+ and three Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent La+2.75+ and three Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with six SLa2Y3 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with four SLa2Y3 square pyramids, edges with two SLa2Y3 trigonal bipyramids, and an edgeedge with one SLaY3 trigonal pyramid. In the fifth S2- site, S2- is bonded to two equivalent La+2.75+ and three Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with two equivalent SLa2Y3 square pyramids, corners with four SLa3Y2 trigonal bipyramids, edges with five SLa2Y3 square pyramids, an edgeedge with one SLa3Y2 trigonal bipyramid, and edges with two equivalent SLaY3 trigonal pyramids. In the sixth S2- site, S2- is bonded to two equivalent La+2.75+ and three Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with four SLa2Y3 square pyramids, corners with two equivalent SLa3Y2 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with four SLa2Y3 square pyramids, and edges with three SLa3Y2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to three La+2.75+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with six SLa2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SLa2Y3 square pyramids, edges with six SLa2Y3 trigonal bipyramids, and edges with three SLaY3 trigonal pyramids. In the eighth S2- site, S2- is bonded to one La+2.75+ and three Y3+ atoms to form distorted SLaY3 trigonal pyramids that share corners with four SLa2Y3 square pyramids, corners with two SLa2Y3 trigonal bipyramids, corners with five SLaY3 trigonal pyramids, edges with three SLa2Y3 square pyramids, and edges with two equivalent SLa3Y2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the tenth S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with five SLa2Y3 trigonal bipyramids, corners with five SLaY3 trigonal pyramids, edges with three SLa2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to three La+2.75+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with four SLa2Y3 square pyramids, corners with two equivalent SLa2Y3 trigonal bipyramids, a cornercorner with one SLaY3 trigonal pyramid, edges with three SLa2Y3 square pyramids, and edges with five SLa2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdIr by Materials Project

La4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.96 Å. All La–Cd bond lengths are 3.64 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both La–Ir bond lengths are 2.95 Å. Both La–Cd bond lengths are 3.67 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both La–Ir bond lengths are 3.64 Å. Both La–Cd bond lengths are 3.43 Å. Ir is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(ErS2)11 by Materials Project

La4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.73 Å) Er–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four SLa2Er3 trigonal bipyramids, corners with two SLaEr3 trigonal pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with six SLa2Er3 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, edges with four SLa2Er3 trigonal bipyramids, and an edgeedge with one SLaEr3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa3Er2 trigonal bipyramids, edges with three SLa2Er3 square pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SLaEr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with four SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SLa2Er3 square pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with three SLaEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Er3+ and one La+2.75+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the tenth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with five SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, a cornercorner with one SLaEr3 trigonal pyramid, edges with two equivalent SLa2Er3 square pyramids, and edges with six SLa2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdPt by Materials Project

La4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 2.99 Å. All La–Cd bond lengths are 3.64 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 2.98 Å. Both La–Cd bond lengths are 3.69 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 3.69 Å. Both La–Cd bond lengths are 3.45 Å. Pt is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Al4Fe9As by Materials Project

La6Fe9Al4As crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Fe, four equivalent Al, and one As atom. There are four shorter (3.09 Å) and four longer (3.23 Å) La–Fe bond lengths. All La–Al bond lengths are 3.28 Å. The La–As bond length is 3.44 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Fe, three equivalent Al, and two equivalent As atoms. The La–Fe bond length is 3.18 Å. There are two shorter (3.32 Å) and one longer (3.40 Å) La–Al bond lengths. Both La–As bond lengths are 3.37 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.56 Å. Both Fe–Al bond lengths are 2.61 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. The Fe–Fe bond length is 2.65 Å. There are one shorter (2.52 Å) and two longer (2.59 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.73 Å. As is bonded in a distorted q6 geometry to ten La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Co2Sn7 by Materials Project

La3Co2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Co and twelve Sn atoms. Both La–Co bond lengths are 3.53 Å. There are four shorter (3.29 Å) and eight longer (3.42 Å) La–Sn bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to four equivalent Co and ten Sn atoms. All La–Co bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.58 Å. Co is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.54 Å) Co–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms.

36 MATERIALS SCIENCE↗