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DOE OSTI2020

Materials Data on Sm4Fe34C3 by Materials Project

Sm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.41 Å. Both Sm–C bond lengths are 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.34 Å. The Sm–C bond length is 2.56 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the fifth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with twelve FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the sixth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with thirteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the seventh 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 2.38–2.77 Å. In the eighth 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 2.63–2.76 Å. In the ninth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with five FeSm3Fe9 cuboctahedra, faces with nine FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.45 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fifteen FeSm3Fe9 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and faces with three CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.44 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.47 Å) and one longer (2.49 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.87 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.87 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.87 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with nine FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. In the eighteenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with twelve FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with twelve FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with seven FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4FeSn8 by Materials Project

Sm4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.23–3.50 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.22–3.37 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Sm–Fe bond lengths are 3.53 Å. There are a spread of Sm–Sn bond distances ranging from 3.31–3.68 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.24–3.53 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.46–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Sm, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11In9Ni4 by Materials Project

Sm11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. Both Sm–Ni bond lengths are 2.83 Å. There are a spread of Sm–In bond distances ranging from 3.27–3.61 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.40 Å) and four longer (3.57 Å) Sm–In bond lengths. In the third Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Sm–Ni bond lengths are 2.99 Å. There are two shorter (3.40 Å) and four longer (3.47 Å) Sm–In bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Sm–Ni bond lengths are 3.04 Å. There are two shorter (3.39 Å) and four longer (3.44 Å) Sm–In bond lengths. In the fifth Sm site, Sm is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.34 Å. Ni is bonded in a 6-coordinate geometry to six Sm and three In atoms. There are a spread of Ni–In bond distances ranging from 3.06–3.25 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sm, one Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Sm, one Ni, and one In atom. The In–In bond length is 3.17 Å. In the third In site, In is bonded to eight Sm and four equivalent Ni atoms to form face-sharing InSm8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Si19Rh30 by Materials Project

Sm6Rh30Si19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.12–3.51 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. In the second Sm site, Sm is bonded to six Rh and six Si atoms to form distorted SmSi6Rh6 cuboctahedra that share corners with two equivalent RhSmSi4 tetrahedra and faces with two equivalent SmSi6Rh6 cuboctahedra. There are a spread of Sm–Rh bond distances ranging from 3.11–3.13 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.49 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.52 Å. In the fourth Rh site, Rh is bonded to one Sm and four Si atoms to form distorted RhSmSi4 tetrahedra that share corners with two equivalent SmSi6Rh6 cuboctahedra and corners with four equivalent RhSmSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.33–2.44 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.67 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.51 Å. In the ninth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.50 Å. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.50 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4In20Ni11 by Materials Project

Sm4Ni11In20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.15 Å) and two longer (3.34 Å) Sm–Ni bond lengths. There are a spread of Sm–In bond distances ranging from 3.16–3.77 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.18 Å) and two longer (3.40 Å) Sm–Ni bond lengths. There are a spread of Sm–In bond distances ranging from 3.17–3.82 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the second Ni site, Ni is bonded to four equivalent Ni and eight In atoms to form face-sharing NiIn8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–In bond distances ranging from 2.69–3.06 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.80 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.64–3.07 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.77 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to one Sm, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.21 Å. In the second In site, In is bonded in a 5-coordinate geometry to two Sm, five Ni, and two In atoms. The In–In bond length is 3.14 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Sm and five Ni atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to three equivalent Sm, four Ni, and five In atoms. There are two shorter (3.04 Å) and two longer (3.09 Å) In–In bond lengths. In the fifth In site, In is bonded in a 5-coordinate geometry to three Sm and three Ni atoms. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to two equivalent Sm and four Ni atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Sm, four Ni, and five In atoms. The In–In bond length is 3.17 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Sm and four Ni atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three Sm, four Ni, and three In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmIn2Pd by Materials Project

SmPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three Pd and nine In atoms. There are two shorter (3.14 Å) and one longer (3.45 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.19–3.51 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.27 Å. There are a spread of Sm–In bond distances ranging from 3.24–3.58 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Sm–Pd bond lengths are 3.26 Å. There are four shorter (3.33 Å) and four longer (3.46 Å) Sm–In bond lengths. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Sm–Pd bond lengths are 3.05 Å. There are four shorter (3.41 Å) and four longer (3.44 Å) Sm–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four Sm and six In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.95 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.84–2.89 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Sm and five In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Sm, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Sm and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Sm, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Sm and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ti3(SeO4)2 by Materials Project

Sm3Ti3Se2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Sm–Se bond lengths are 3.08 Å. There are a spread of Sm–O bond distances ranging from 2.39–2.41 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 9-coordinate geometry to two equivalent Se2- and seven O2- atoms. Both Sm–Se bond lengths are 3.04 Å. There are a spread of Sm–O bond distances ranging from 2.40–2.58 Å. In the third Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to four Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.99–3.15 Å. There are two shorter (2.29 Å) and one longer (2.41 Å) Sm–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to one Se2- and five O2- atoms to form distorted TiSeO5 trigonal bipyramids that share corners with two equivalent TiSeO5 trigonal bipyramids and an edgeedge with one TiO6 octahedra. The Ti–Se bond length is 3.05 Å. There are a spread of Ti–O bond distances ranging from 1.82–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one TiSeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm+2.67+, one Ti4+, and two equivalent O2- atoms. Both Se–O bond lengths are 3.30 Å. In the second Se2- site, Se2- is bonded to five Sm+2.67+ atoms to form distorted SeSm5 square pyramids that share corners with four equivalent OSm3Ti tetrahedra, edges with four equivalent SeSm5 square pyramids, and an edgeedge with one OSm3Ti tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm+2.67+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm+2.67+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm+2.67+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm+2.67+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Sm+2.67+ and one Ti4+ atom to form distorted OSm3Ti tetrahedra that share corners with four equivalent SeSm5 square pyramids, corners with two equivalent OSm3Ti tetrahedra, an edgeedge with one SeSm5 square pyramid, and edges with two equivalent OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm+2.67+, one Ti4+, and two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Al23Ni6 by Materials Project

Sm4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.28 Å. There are a spread of Sm–Al bond distances ranging from 3.07–3.39 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.27 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.34 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.76 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.38–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to two Sm, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlSm2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.89–3.18 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm, three Ni, and one Al atom. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, three equivalent Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.77 Å. In the fifth Al site, Al is bonded in a distorted single-bond geometry to three Sm, one Ni, and four Al atoms. Both Al–Al bond lengths are 2.91 Å. In the sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Sm, three Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. In the eighth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Sm, two Ni, and three Al atoms. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and one Al atom. In the tenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Sm, two Ni, and five Al atoms. In the eleventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga9Ru5 by Materials Project

Sm2Ru5Ga9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the third Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the third Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. In the fourth Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the sixth Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Sm and two Ru atoms to form GaSm4Ru2 octahedra that share corners with four equivalent GaSm4Ru2 octahedra and edges with four equivalent RuSm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgPt by Materials Project

MgSm4Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Sm bond distances ranging from 3.40–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Pt atoms. All Sm–Sm bond lengths are 3.64 Å. All Sm–Pt bond lengths are 2.91 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Pt atoms. All Sm–Sm bond lengths are 3.75 Å. Both Sm–Pt bond lengths are 2.92 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Pt atoms. All Sm–Sm bond lengths are 3.68 Å. Both Sm–Pt bond lengths are 3.64 Å. Pt is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgPd by Materials Project

MgSm4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Pd atoms. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pd bond lengths are 2.92 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.75 Å. Both Sm–Pd bond lengths are 2.92 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.66 Å. Both Sm–Pd bond lengths are 3.65 Å. Pd is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgIr by Materials Project

MgSm4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ir atoms. All Sm–Sm bond lengths are 3.60 Å. All Sm–Ir bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ir atoms. All Sm–Sm bond lengths are 3.72 Å. Both Sm–Ir bond lengths are 2.88 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ir atoms. All Sm–Sm bond lengths are 3.70 Å. Both Sm–Ir bond lengths are 3.59 Å. Ir is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgNi by Materials Project

Sm4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.35–3.58 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Sm bond lengths are 3.57 Å. All Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ni atoms. All Sm–Sm bond lengths are 3.69 Å. Both Sm–Ni bond lengths are 2.87 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ni atoms. All Sm–Sm bond lengths are 3.65 Å. Both Sm–Ni bond lengths are 3.57 Å. Ni is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11(In3Ge2)2 by Materials Project

Sm11Ge4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to eight In and one Ge atom. All Sm–In bond lengths are 3.46 Å. The Sm–Ge bond length is 3.55 Å. In the second Sm site, Sm is bonded to four equivalent In and three Ge atoms to form a mixture of distorted edge, face, and corner-sharing SmIn4Ge3 pentagonal bipyramids. There are two shorter (3.43 Å) and two longer (3.51 Å) Sm–In bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.12–3.29 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.17 Å) and two longer (3.40 Å) Sm–In bond lengths. There are two shorter (3.06 Å) and one longer (3.09 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.39 Å) and two longer (3.51 Å) Sm–In bond lengths. There are two shorter (2.89 Å) and two longer (3.45 Å) Sm–Ge bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sm and two In atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Sm and four In atoms. Both In–In bond lengths are 3.04 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sm atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.23 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.16 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.10–3.29 Å. There are four shorter (3.10 Å) and two longer (3.23 Å) Sm–Ge bond lengths. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.60 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.54 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.60 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.52 Å. In the sixth Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Sm, six Rh, and two Ge atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Rh–Rh bond lengths. Both Rh–Ge bond lengths are 2.47 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.54 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Rh and four Ge atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.61 Å) Rh–Ge bond lengths. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Sm7Ge10 by Materials Project

Li8Sm7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share corners with five equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.18 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.71 Å. In the second Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share a cornercorner with one SmGe6 octahedra, corners with four equivalent LiSm3Ge4 tetrahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.13 Å) and one longer (3.16 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.68 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.08–3.33 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded to six Ge atoms to form SmGe6 octahedra that share corners with four equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, and edges with eight equivalent LiSm3Ge4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Sm, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTh by Materials Project

ThSm 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 Sm atoms to form ThSm6Th6 cuboctahedra that share corners with twelve ThSm6Th6 cuboctahedra, edges with twelve ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent ThSm6Th6 cuboctahedra, and faces with twelve SmSm6Th6 cuboctahedra. All Th–Th bond lengths are 3.57 Å. All Th–Sm bond lengths are 3.61 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sm atoms to form ThSm6Th10 cuboctahedra that share corners with ten SmSm6Th6 cuboctahedra, corners with twelve ThSm6Th6 cuboctahedra, edges with eight SmSm6Th6 cuboctahedra, edges with sixteen ThSm6Th6 cuboctahedra, faces with sixteen equivalent ThSm6Th10 cuboctahedra, and faces with eighteen SmSm6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–7.15 Å. All Th–Sm bond lengths are 3.61 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with twelve SmSm6Th6 cuboctahedra, edges with twelve equivalent ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with twelve equivalent ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å. In the second Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Th bond lengths are 3.61 Å. All Sm–Sm bond lengths are 3.57 Å. In the third Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Sm6Al6Si30N54O7 by Materials Project

Sr10Sm6Si30Al6O7N54 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to seven N and one O atom. There are a spread of Sr–N bond distances ranging from 2.53–2.92 Å. The Sr–O bond length is 2.77 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to seven N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.28 Å. There are one shorter (2.47 Å) and one longer (2.82 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to twelve N atoms. There are a spread of Sr–N bond distances ranging from 2.74–3.21 Å. In the fourth Sr site, Sr is bonded in a rectangular see-saw-like geometry to four N atoms. There are two shorter (2.58 Å) and two longer (2.76 Å) Sr–N bond lengths. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to eight N and one O atom. There are a spread of Sr–N bond distances ranging from 2.63–3.23 Å. The Sr–O bond length is 2.76 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to three N and three O atoms to form distorted SmN3O3 pentagonal pyramids that share corners with nine SiN4 tetrahedra. There are two shorter (2.42 Å) and one longer (2.45 Å) Sm–N bond lengths. There are two shorter (2.46 Å) and one longer (2.54 Å) Sm–O bond lengths. In the second Sm site, Sm is bonded in a 8-coordinate geometry to five N and three O atoms. There are a spread of Sm–N bond distances ranging from 2.48–2.92 Å. There are one shorter (2.42 Å) and two longer (2.54 Å) Sm–O bond lengths. In the third Sm site, Sm is bonded in a distorted hexagonal planar geometry to six N atoms. There are a spread of Sm–N bond distances ranging from 2.30–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.83 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two equivalent SmN3O3 pentagonal pyramids and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.68 Å. In the third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, a cornercorner with one AlN4 tetrahedra, and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid and corners with six SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.64 Å. There are sixteen inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to two equivalent Sr, one Sm, and two Si atoms. In the second N site, N is bonded in a distorted trigonal planar geometry to two Sr, two Al, and one Si atom. In the third N site, N is bonded in a distorted bent 120 degrees geometry to one Sr, two Sm, and two Si atoms. In the fourth N site, N is bonded in a 5-coordinate geometry to one Sr, two Sm, and two equivalent Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Sr, one Al, and two Si atoms. In the sixth N site, N is bonded in a distorted trigonal planar geometry to two Sr, one Al, and two equivalent Si atoms. In the seventh N site, N is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the eighth N site, N is bonded to one Sr and three Si atoms to form corner-sharing NSrSi3 tetrahedra. In the ninth N site, N is bonded in a 5-coordinate geometry to two Sr, one Sm, and two Si atoms. In the tenth N site, N is bonded in a 3-coordinate geometry to two Sr, one Al, and two Si atoms. In the eleventh N site, N is bonded in a distorted trigonal planar geometry to one Sm and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to one Sr and three Si atoms. In the thirteenth N site, N is bonded in a 2-coordinate geometry to two Sr, one Sm, and two Si atoms. In the fourteenth N site, N is bonded in a distorted trigonal planar geometry to two Sr and three Si atoms. In the fifteenth N site, N is bonded in a distorted trigonal planar geometry to one Sr, one Al, and two Si atoms. In the sixteenth N site, N is bonded in a 4-coordinate geometry to two Sr and two equivalent Si atoms. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr, two Sm, and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, two Sm, and one Si atom. In the third O site, O is bonded in a distorted square pyramidal geometry to three Sr and two equivalent Al atoms.

36 MATERIALS SCIENCE↗