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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2SbS by Materials Project

Sm2SbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to two equivalent Sb3- and four equivalent S2- atoms to form a mixture of edge and corner-sharing SmSb2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sm–Sb bond lengths are 3.02 Å. All Sm–S bond lengths are 3.02 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form SmSb4S2 octahedra that share corners with six equivalent SmSb4S2 octahedra and edges with twelve SmSb2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Sb bond lengths are 3.02 Å. Both Sm–S bond lengths are 3.02 Å. Sb3- is bonded to six Sm+2.50+ atoms to form SbSm6 octahedra that share corners with six equivalent SbSm6 octahedra, edges with four equivalent SbSm6 octahedra, and edges with eight equivalent SSm6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Sm+2.50+ atoms to form SSm6 octahedra that share corners with six equivalent SSm6 octahedra, edges with four equivalent SSm6 octahedra, and edges with eight equivalent SbSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elucidating the role of earth alkaline doping in perovskite-based methane dry reforming catalysts

To elucidate the role of earth alkaline doping in perovskite-based dry reforming of methane (DRM) catalysts, we embarked on a comparative and exemplary study of a Ni-based Sm perovskite with and without Sr doping. While the Sr-doped material appears as a structure-pure Sm 1.5 Sr 0.5 NiO 4 Ruddlesden Popper structure, the undoped material is a NiO/monoclinic Sm 2 O 3 composite. Hydrogen pre-reduction or direct activation in the DRM mixture in all cases yields either active Ni/Sm 2 O 3 or Ni/Sm 2 O 3 /SrCO 3 materials, with albeit different short-term stability and deactivation behavior. The much smaller Ni particle size after hydrogen reduction of Sm 1.5 Sr 0.5 NiO 4 , and of generally all undoped materials stabilizes the short and long-term DRM activity. Carbon dioxide reactivity manifests itself in the direct formation of SrCO 3 in the case of Sm 1.5 Sr 0.5 NiO 4 , which is dominant at high temperatures. For Sm 1.5 Sr 0.5 NiO 4 , the CO : H 2 ratio exceeds 1 at these temperatures, which is attributed to faster direct carbon dioxide conversion to SrCO 3 without catalytic DRM reactivity. As no Sm 2 O 2 CO 3 surface or bulk phase as a result of carbon dioxide activation was observed for any material – in contrast to La 2 O 2 CO 3 – we suggest that oxy-carbonate formation plays only a minor role for DRM reactivity. Rather, we identify surface graphitic carbon as the potentially reactive intermediate. Graphitic carbon has already been shown as a crucial reaction intermediate in metal-oxide DRM catalysts and appears both for Sm 1.5 Sr 0.5 NiO 4 and NiO/monoclinic Sm 2 O 3 after reaction as crystalline structure. It is significantly more pronounced for the latter due to the higher amount of oxygen-deficient monoclinic Sm 2 O 3 facilitating carbon dioxide activation. Despite the often reported beneficial role of earth alkaline dopants in DRM catalysis, we show that the situation is more complex. In our studies, the detrimental role of earth alkaline doping manifests itself in the exclusive formation of the sole stable carbonated species and a general destabilization of the Ni/monoclinic Sm 2 O 3 interface by favoring Ni particle sintering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on SmZnSn by Materials Project

SmZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Sn atoms to form edge-sharing SmSn6 octahedra. All Sm–Sn bond lengths are 3.23 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Sm–Zn bond lengths are 3.02 Å. All Sm–Sn bond lengths are 3.43 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Sm and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.72 Å. Sn is bonded in a 6-coordinate geometry to six Sm and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ge5 by Materials Project

Sm3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.46 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.02–3.48 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Fe15C by Materials Project

Sm2Fe15Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to thirteen Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.38 Å. The Sm–Ga bond length is 3.06 Å. The Sm–C bond length is 2.55 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.59 Å. The Fe–Ga bond length is 2.64 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with seventeen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. The Fe–Ga bond length is 2.64 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Ga, and one C atom. There are two shorter (2.46 Å) and two longer (2.49 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.80 Å. The Fe–C bond length is 1.84 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with sixteen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3GaFe8 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3GaFe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with twelve FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm3GaFe8 cuboctahedra, and faces with twelve FeSm3GaFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with six FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.59 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with eight FeSm3GaFe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMn5Co7 by Materials Project

SmMn5Co7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to ten Mn and ten Co atoms. There are a spread of Sm–Mn bond distances ranging from 3.00–3.19 Å. There are a spread of Sm–Co bond distances ranging from 2.96–3.03 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Sm, three Mn, and seven Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.27–2.41 Å. There are a spread of Mn–Co bond distances ranging from 2.38–2.56 Å. In the second Mn site, Mn is bonded to two equivalent Sm, four equivalent Mn, and six Co atoms to form distorted edge-sharing MnSm2Mn4Co6 cuboctahedra. There are four shorter (2.55 Å) and two longer (2.71 Å) Mn–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, four equivalent Mn, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.85 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Sm, six Mn, and seven Co atoms. There are two shorter (2.55 Å) and four longer (2.83 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 10-coordinate geometry to one Sm, five Mn, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Mn, and six Co atoms. Both Co–Co bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, five Mn, and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Cr2Fe15C2 by Materials Project

Sm2Cr2Fe15C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two equivalent C atoms. The Sm–Cr bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. Both Sm–C bond lengths are 2.54 Å. Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.66–2.70 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two equivalent CSm2Fe4 octahedra, and faces with nine FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.57 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm2Cr2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. Both Fe–Fe bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with fourteen FeSm2Cr2Fe8 cuboctahedra, edges with two equivalent FeSm3CrFe8 cuboctahedra, faces with ten FeSm2Cr2Fe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. In the sixth Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Cr2Fe8 cuboctahedra, and faces with six FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErFe17C2 by Materials Project

ErSmFe17C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.39 Å. Both Er–C bond lengths are 2.48 Å. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.36 Å. Both Sm–C bond lengths are 2.56 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.56 Å. The Fe–C bond length is 1.86 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.57 Å. The Fe–C bond length is 1.86 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.48 Å) and one longer (2.53 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the seventh Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSmEr2Fe9 cuboctahedra, faces with four FeSmEr2Fe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.48 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.92 Å. In the ninth Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form distorted FeSmEr2Fe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSm2ErFe9 cuboctahedra, faces with four FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. Both Fe–Fe bond lengths are 2.46 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, edges with two FeSm2ErFe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the eleventh Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form distorted FeSmErFe10 cuboctahedra that share corners with ten FeSm2ErFe9 cuboctahedra, edges with two FeSmEr2Fe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with four equivalent CSmErFe4 octahedra. C is bonded to one Er, one Sm, and four Fe atoms to form CSmErFe4 octahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, and faces with six FeSmEr2Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3ErS4 by Materials Project

ErSm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded to six S atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.74 Å) and two longer (2.82 Å) Er–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.78 Å) and four longer (2.82 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.82 Å) and four longer (2.87 Å) Sm–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded to six Sm atoms to form a mixture of corner and edge-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to two equivalent Er and four Sm atoms to form SSm4Er2 octahedra that share corners with six equivalent SSm4Er2 octahedra and edges with twelve SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S site, S is bonded to two equivalent Er and four equivalent Sm atoms to form a mixture of corner and edge-sharing SSm4Er2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4GdS5 by Materials Project

GdSm4S5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and four longer (2.88 Å) Gd–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six SmS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.87–2.93 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four SmS6 octahedra, an edgeedge with one GdS6 octahedra, and edges with eleven SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–S bond distances ranging from 2.87–2.96 Å. There are three inequivalent S sites. In the first S site, S is bonded to two equivalent Gd and four Sm atoms to form a mixture of edge and corner-sharing SSm4Gd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to two equivalent Gd and four equivalent Sm atoms to form SSm4Gd2 octahedra that share corners with six SSm6 octahedra and edges with twelve SSm4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe5Co12C by Materials Project

Sm2Fe5Co12C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to four Fe, ten Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.07–3.33 Å. There are a spread of Sm–Co bond distances ranging from 2.99–3.28 Å. The Sm–C bond length is 2.54 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, four Fe, and nine Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. There are a spread of Fe–Co bond distances ranging from 2.62–2.69 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Fe, and eight Co atoms to form distorted FeSm2Fe2Co8 cuboctahedra that share corners with four equivalent FeSm2Fe2Co8 cuboctahedra, corners with four equivalent CoSm3Fe3Co6 cuboctahedra, corners with two equivalent CSm2Co4 octahedra, edges with four equivalent CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2Fe2Co8 cuboctahedra, and faces with four equivalent CoSm3Fe3Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.39 Å) and four longer (2.43 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Fe, and eight Co atoms to form distorted FeSm2Fe2Co8 cuboctahedra that share corners with four FeSm2Fe2Co8 cuboctahedra, corners with eight equivalent CoSm3Fe3Co6 cuboctahedra, edges with four equivalent CoSm3Fe3Co6 cuboctahedra, faces with four FeSm2Fe2Co8 cuboctahedra, faces with four equivalent CoSm3Fe3Co6 cuboctahedra, and faces with two equivalent CSm2Co4 octahedra. There are a spread of Fe–Co bond distances ranging from 2.39–2.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to three Fe, four Co, and one C atom. All Co–Co bond lengths are 2.56 Å. The Co–C bond length is 1.84 Å. In the second Co site, Co is bonded to three equivalent Sm, three Fe, and six Co atoms to form distorted CoSm3Fe3Co6 cuboctahedra that share corners with five FeSm2Fe2Co8 cuboctahedra, corners with seven equivalent CoSm3Fe3Co6 cuboctahedra, corners with two equivalent CSm2Co4 octahedra, edges with three FeSm2Fe2Co8 cuboctahedra, edges with three equivalent CoSm3Fe3Co6 cuboctahedra, faces with three FeSm2Fe2Co8 cuboctahedra, faces with four equivalent CoSm3Fe3Co6 cuboctahedra, and a faceface with one CSm2Co4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Co–Co bond distances ranging from 2.49–2.66 Å. In the third Co site, Co is bonded in a single-bond geometry to four Fe, four Co, and one C atom. Both Co–Co bond lengths are 2.41 Å. The Co–C bond length is 1.86 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four Fe, and six Co atoms. The Co–Co bond length is 2.41 Å. C is bonded to two equivalent Sm and four Co atoms to form CSm2Co4 octahedra that share corners with two equivalent FeSm2Fe2Co8 cuboctahedra, corners with eight equivalent CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2Fe2Co8 cuboctahedra, and faces with four equivalent CoSm3Fe3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmIn3Pt by Materials Project

SmPtIn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a cuboctahedral geometry to twelve equivalent In atoms. All Sm–In bond lengths are 3.43 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Pt and twelve equivalent In atoms. All Sm–Pt bond lengths are 3.47 Å. There are eight shorter (3.41 Å) and four longer (3.47 Å) Sm–In bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Pt–In bond lengths are 2.71 Å. In is bonded in a 2-coordinate geometry to four Sm and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAl3Ni by Materials Project

SmNiAl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ni, and eleven Al atoms. Both Sm–Sm bond lengths are 3.66 Å. Both Sm–Ni bond lengths are 3.13 Å. There are a spread of Sm–Al bond distances ranging from 3.06–3.66 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.35–2.52 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.94 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm, three equivalent Ni, and two equivalent Al atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Ni, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5CuPb3 by Materials Project

Sm5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Sm–Pb bond lengths are 3.43 Å. In the second Sm site, Sm is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing SmCu2Pb5 pentagonal bipyramids. Both Sm–Cu bond lengths are 2.97 Å. There are a spread of Sm–Pb bond distances ranging from 3.26–3.69 Å. Cu is bonded to six equivalent Sm atoms to form face-sharing CuSm6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga3(Fe7C)2 by Materials Project

Sm2Fe14Ga3C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.33 Å. There are two shorter (3.32 Å) and one longer (3.40 Å) Sm–Ga bond lengths. Both Sm–C bond lengths are 2.54 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.75 Å. There are one shorter (2.66 Å) and two longer (2.68 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Sm, seven Fe, and two equivalent Ga atoms to form FeSm3Ga2Fe7 cuboctahedra that share corners with four equivalent FeSm3Ga2Fe7 cuboctahedra, corners with five GaSm2Fe10 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, an edgeedge with one FeSm3Ga2Fe7 cuboctahedra, edges with three GaSm2Fe10 cuboctahedra, a faceface with one FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.66 Å. Both Fe–Ga bond lengths are 2.50 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.58 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.44 Å. The Fe–C bond length is 1.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm and ten Fe atoms to form distorted GaSm2Fe10 cuboctahedra that share corners with four equivalent GaSm2Fe10 cuboctahedra, corners with six equivalent FeSm3Ga2Fe7 cuboctahedra, edges with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with four equivalent GaSm2Fe10 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Sm and ten Fe atoms to form distorted GaSm2Fe10 cuboctahedra that share corners with two equivalent FeSm3Ga2Fe7 cuboctahedra, corners with four GaSm2Fe10 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with four GaSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent GaSm2Fe10 cuboctahedra, corners with four equivalent FeSm3Ga2Fe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, and faces with four GaSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa7Co5 by Materials Project

SmCo5Ga7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to six Co and fourteen Ga atoms. There are a spread of Sm–Co bond distances ranging from 3.03–3.23 Å. There are a spread of Sm–Ga bond distances ranging from 3.20–3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, five Co, and eight Ga atoms. There are one shorter (2.54 Å) and four longer (3.09 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.57–2.75 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Sm, seven Co, and six Ga atoms. There are two shorter (2.79 Å) and four longer (3.01 Å) Co–Co bond lengths. There are four shorter (2.55 Å) and two longer (2.58 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to one Sm, six Co, and seven Ga atoms. There are one shorter (2.48 Å) and one longer (2.76 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.49–2.82 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four Co, and six Ga atoms. There are four shorter (2.38 Å) and two longer (2.78 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, five Co, and five Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaSm2Ga5Co5 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.59 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, four Co, and four equivalent Ga atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Sm, five Co, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe15Si2C by Materials Project

Sm2Fe15Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to thirteen Fe, one Si, and one C atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.37 Å. The Sm–Si bond length is 3.08 Å. The Sm–C bond length is 2.55 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.62 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with seventeen FeSm3Fe8Si cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe8Si cuboctahedra, faces with fourteen FeSm3Fe8Si cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. The Fe–Si bond length is 2.60 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Si, and one C atom. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.72 Å. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with sixteen FeSm3Fe8Si cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe8Si cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3Fe8Si cuboctahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are one shorter (2.45 Å) and two longer (2.46 Å) Fe–Fe bond lengths. There are one shorter (2.77 Å) and one longer (2.78 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with twelve FeSm3Fe8Si cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm2Fe8Si2 cuboctahedra, and faces with twelve FeSm3Fe8Si cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Si bond lengths are 2.60 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with eighteen FeSm3Fe8Si cuboctahedra, edges with six FeSm2Fe8Si2 cuboctahedra, faces with fourteen FeSm3Fe8Si cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. Both Fe–Si bond lengths are 2.59 Å. Si is bonded in a 7-coordinate geometry to one Sm, twelve Fe, and one Si atom. The Si–Si bond length is 2.55 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm2Fe8Si2 cuboctahedra, edges with four equivalent FeSm2Fe8Si2 cuboctahedra, and faces with eight FeSm2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga8Co by Materials Project

Sm2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of corner and face-sharing SmGa12 cuboctahedra. There are a spread of Sm–Ga bond distances ranging from 3.03–3.08 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.50 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.04 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. There are two shorter (3.00 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. Both Ga–Ga bond lengths are 3.00 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Ga atoms.

36 MATERIALS SCIENCE↗