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DOE OSTI2020

Materials Data on Sm4(TmS2)11 by Materials Project

Sm4(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 six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 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 48–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 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, 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 2.64–2.74 Å. In the fourth 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 39–50°. There are a spread of Tm–S bond distances ranging from 2.67–2.86 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 octahedral tilt angles are 55°. All Tm–S bond lengths are 2.71 Å. In the sixth 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 2.64–2.76 Å. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.39 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.02 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three Sm+2.75+ atoms to form distorted SSm3Tm2 trigonal bipyramids that share corners with four SSm2Tm3 square pyramids, corners with two equivalent SSm2Tm3 trigonal bipyramids, a cornercorner with one SSmTm3 trigonal pyramid, edges with three SSm2Tm3 square pyramids, and edges with five SSm3Tm2 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 to two equivalent Tm3+ and three Sm+2.75+ atoms to form distorted SSm3Tm2 trigonal bipyramids that share corners with six SSm2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SSm2Tm3 square pyramids, edges with six SSm3Tm2 trigonal bipyramids, and edges with three SSmTm3 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with four SSm2Tm3 square pyramids, corners with two equivalent SSm3Tm2 trigonal bipyramids, corners with two equivalent SSmTm3 trigonal pyramids, edges with four SSm2Tm3 square pyramids, and edges with three SSm3Tm2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one Sm+2.75+ atom to form distorted SSmTm3 trigonal pyramids that share corners with four SSm2Tm3 square pyramids, corners with two SSm3Tm2 trigonal bipyramids, corners with five SSmTm3 trigonal pyramids, edges with three SSm2Tm3 square pyramids, and edges with two equivalent SSm3Tm2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with five SSm3Tm2 trigonal bipyramids, corners with five SSmTm3 trigonal pyramids, edges with three SSm2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the seventh S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 trigonal bipyramids that share corners with two equivalent SSm2Tm3 square pyramids, corners with two equivalent SSm3Tm2 trigonal bipyramids, corners with two SSmTm3 trigonal pyramids, an edgeedge with one SSm2Tm3 square pyramid, edges with five SSm3Tm2 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one Sm+2.75+ atom. In the ninth S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with six SSm3Tm2 trigonal bipyramids, corners with two equivalent SSmTm3 trigonal pyramids, edges with four SSm2Tm3 square pyramids, edges with two SSm3Tm2 trigonal bipyramids, and an edgeedge with one SSmTm3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the eleventh S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with two equivalent SSm2Tm3 square pyramids, corners with four SSm3Tm2 trigonal bipyramids, edges with five SSm2Tm3 square pyramids, an edgeedge with one SSm3Tm2 trigonal bipyramid, and edges with two equivalent SSmTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CdPt by Materials Project

Sm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Sm–Pt bond lengths are 2.92 Å. All Sm–Cd bond lengths are 3.52 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Sm–Pt bond lengths are 2.91 Å. Both Sm–Cd bond lengths are 3.58 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Sm–Pt bond lengths are 3.61 Å. Both Sm–Cd bond lengths are 3.35 Å. Pt is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe15Co2C3 by Materials Project

Sm2Fe15Co2C3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.12–3.37 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Sm–C bond lengths. In the second Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are one shorter (3.13 Å) and three longer (3.36 Å) Sm–Fe bond lengths. There are two shorter (2.51 Å) and one longer (2.52 Å) Sm–C bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two equivalent CSm2Fe3Co octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. The Fe–Co bond length is 2.47 Å. In the fifth Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with four equivalent FeSm2Fe9Co cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Fe9Co cuboctahedra, and faces with four equivalent CSm2Fe3Co octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.49 Å) and two longer (2.67 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.47 Å. In the sixth 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 2.37–2.66 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two equivalent Co atoms. The Fe–Fe bond length is 2.66 Å. Both Fe–Co bond lengths are 2.65 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. There are two inequivalent C sites. In the first C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two equivalent FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe3Co octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe8Co2 cuboctahedra, corners with four equivalent CSm2Fe3Co octahedra, and faces with four equivalent FeSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2HfCo16 by Materials Project

Sm2HfCo16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Sm–Hf bond length is 3.13 Å. There are a spread of Sm–Co bond distances ranging from 2.73–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.96–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with ten CoSm3Co9 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with eight CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Hf, and eight Co atoms. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the sixth Co site, Co is bonded to three Sm, one Hf, and eight Co atoms to form distorted CoSm3HfCo8 cuboctahedra that share corners with thirteen CoSm2Co10 cuboctahedra, edges with seven CoSm2Co10 cuboctahedra, and faces with eight CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ZrCo16 by Materials Project

Sm2Co16Zr1 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Sm–Zr bond length is 3.10 Å. There are a spread of Sm–Co bond distances ranging from 2.70–3.26 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.95–3.25 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.40–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Zr, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.55–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with fourteen CoSm2Zr2Co8 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with ten CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the fourth Co site, Co is bonded to two equivalent Sm, two equivalent Zr, and eight Co atoms to form distorted CoSm2Zr2Co8 cuboctahedra that share corners with fourteen CoSm2Co10 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with ten CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the sixth Co site, Co is bonded to three Sm, one Zr, and eight Co atoms to form distorted CoSm3ZrCo8 cuboctahedra that share corners with fifteen CoSm2Co10 cuboctahedra, edges with eight CoSm2Co10 cuboctahedra, and faces with ten CoSm2Zr2Co8 cuboctahedra. Both Co–Co bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CdNi by Materials Project

Sm4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Sm–Ni bond lengths are 2.83 Å. All Sm–Cd bond lengths are 3.50 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Sm–Ni bond lengths are 2.83 Å. Both Sm–Cd bond lengths are 3.54 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Sm–Ni bond lengths are 3.53 Å. Both Sm–Cd bond lengths are 3.32 Å. Ni is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of corner and face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe4Co13 by Materials Project

Sm2Fe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m 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 three equivalent Fe and sixteen Co atoms. All Sm–Fe bond lengths are 3.23 Å. There are a spread of Sm–Co bond distances ranging from 3.01–3.18 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.07 Å) and three longer (3.28 Å) Sm–Fe bond lengths. There are a spread of Sm–Co bond distances ranging from 3.01–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Fe, and nine Co atoms to form distorted FeSm2FeCo9 cuboctahedra that share corners with four equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with six CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2FeCo9 cuboctahedra, and faces with six CoSm3Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are a spread of Fe–Co bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.35–2.67 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Sm, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the second Co site, Co is bonded to three Sm, three Fe, and six Co atoms to form CoSm3Fe3Co6 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the third Co site, Co is bonded to three Sm, two equivalent Fe, and seven Co atoms to form CoSm3Fe2Co7 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 cuboctahedra. The Co–Co bond length is 2.62 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Sm, four Fe, and nine Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(LuS2)11 by Materials Project

Sm4(LuS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.83 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.59–2.73 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.60–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.61–2.72 Å. In the fifth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.60–2.71 Å. In the sixth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.68 Å) and two longer (2.69 Å) Lu–S bond lengths. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.00 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.39 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 trigonal bipyramids that share corners with two equivalent SSm2Lu3 square pyramids, corners with two equivalent SSm3Lu2 trigonal bipyramids, corners with two SSmLu3 trigonal pyramids, an edgeedge with one SSm2Lu3 square pyramid, edges with five SSm2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Lu3+ and one Sm+2.75+ atom. In the fourth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with six SSm2Lu3 trigonal bipyramids, corners with two equivalent SSmLu3 trigonal pyramids, edges with four SSm2Lu3 square pyramids, edges with two SSm2Lu3 trigonal bipyramids, and an edgeedge with one SSmLu3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with two equivalent SSm2Lu3 square pyramids, corners with four SSm3Lu2 trigonal bipyramids, edges with five SSm2Lu3 square pyramids, an edgeedge with one SSm3Lu2 trigonal bipyramid, and edges with two equivalent SSmLu3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with four SSm2Lu3 square pyramids, corners with two equivalent SSm3Lu2 trigonal bipyramids, corners with two equivalent SSmLu3 trigonal pyramids, edges with four SSm2Lu3 square pyramids, and edges with three SSm3Lu2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Lu3+ and three Sm+2.75+ atoms to form distorted SSm3Lu2 trigonal bipyramids that share corners with six SSm2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SSm2Lu3 square pyramids, edges with six SSm2Lu3 trigonal bipyramids, and edges with three SSmLu3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Lu3+ and one Sm+2.75+ atom to form distorted SSmLu3 trigonal pyramids that share corners with four SSm2Lu3 square pyramids, corners with two SSm2Lu3 trigonal bipyramids, corners with five SSmLu3 trigonal pyramids, edges with three SSm2Lu3 square pyramids, and edges with two equivalent SSm3Lu2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the tenth S2- site, S2- is bonded to four Lu3+ atoms to form distorted SLu4 trigonal pyramids that share corners with five SSm2Lu3 trigonal bipyramids, corners with five SSmLu3 trigonal pyramids, edges with three SSm2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Lu3+ and three Sm+2.75+ atoms to form distorted SSm3Lu2 trigonal bipyramids that share corners with four SSm2Lu3 square pyramids, corners with two equivalent SSm2Lu3 trigonal bipyramids, a cornercorner with one SSmLu3 trigonal pyramid, edges with three SSm2Lu3 square pyramids, and edges with five SSm2Lu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(ErS2)11 by Materials Project

Sm4(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 corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.61–2.77 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 52–62°. There are a spread of Er–S bond distances ranging from 2.64–2.79 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 52–62°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.63–2.76 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.72 Å) and four longer (2.73 Å) Er–S bond lengths. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.02 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 trigonal bipyramids that share corners with four SSm2Er3 trigonal bipyramids, corners with two SSmEr3 trigonal pyramids, edges with six SSm2Er3 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 Sm+2.75+ atom. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 trigonal bipyramids that share corners with six SSm2Er3 trigonal bipyramids, corners with two equivalent SSmEr3 trigonal pyramids, edges with two equivalent SSm2Er3 square pyramids, edges with four SSm2Er3 trigonal bipyramids, and an edgeedge with one SSmEr3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 square pyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with four SSm3Er2 trigonal bipyramids, edges with three SSm2Er3 square pyramids, edges with three SSm2Er3 trigonal bipyramids, and edges with two equivalent SSmEr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 square pyramids that share corners with four SSm2Er3 square pyramids, corners with two equivalent SSm3Er2 trigonal bipyramids, corners with two equivalent SSmEr3 trigonal pyramids, edges with four SSm2Er3 square pyramids, and edges with three SSm3Er2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three Sm+2.75+ atoms to form distorted SSm3Er2 trigonal bipyramids that share corners with four SSm2Er3 square pyramids, corners with two equivalent SSm2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SSm2Er3 square pyramids, edges with six SSm2Er3 trigonal bipyramids, and edges with three SSmEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Er3+ and one Sm+2.75+ atom to form distorted SSmEr3 trigonal pyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with four SSm2Er3 trigonal bipyramids, corners with five SSmEr3 trigonal pyramids, edges with two equivalent SSm2Er3 square pyramids, and edges with three SSm3Er2 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 SSm2Er3 trigonal bipyramids, corners with five SSmEr3 trigonal pyramids, edges with three SSm2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Er3+ and three Sm+2.75+ atoms to form distorted SSm3Er2 trigonal bipyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with four SSm2Er3 trigonal bipyramids, a cornercorner with one SSmEr3 trigonal pyramid, edges with two equivalent SSm2Er3 square pyramids, and edges with six SSm2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CdIr by Materials Project

Sm4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Sm–Ir bond lengths are 2.89 Å. All Sm–Cd bond lengths are 3.52 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Sm–Ir bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.58 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Sm–Ir bond lengths are 3.55 Å. Both Sm–Cd bond lengths are 3.34 Å. Ir is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe14C by Materials Project

Sm2Fe14C crystallizes in the tetragonal P4_2/mnm 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 sixteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.22 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.36 Å. The Sm–C bond length is 2.84 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.62 Å. In the second Fe site, Fe is bonded to four Sm and eight Fe atoms to form a mixture of corner and face-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Sm, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.80 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Sm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.75 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Sm, seven Fe, and one C atom. The Fe–Fe bond length is 2.58 Å. The Fe–C bond length is 2.00 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The Fe–Fe bond length is 2.41 Å. C is bonded in a 6-coordinate geometry to one Sm and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4V20(CuO4)15 by Materials Project

Sm4V20(CuO4)15 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve O atoms to form SmO12 cuboctahedra that share faces with eight VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.55–2.59 Å. In the second Sm site, Sm is bonded to twelve O atoms to form SmO12 cuboctahedra that share faces with eight VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.56–2.58 Å. There are six inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are three shorter (1.98 Å) and three longer (2.04 Å) V–O bond lengths. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is three shorter (1.92 Å) and three longer (1.93 Å) V–O bond length. In the third V site, V is bonded to six equivalent O atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All V–O bond lengths are 1.98 Å. In the fourth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the fifth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the sixth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of V–O bond distances ranging from 1.93–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Sm, two V, and one Cu atom. In the second O site, O is bonded in a 4-coordinate geometry to one Sm, two V, and one Cu atom. In the third O site, O is bonded in a 4-coordinate geometry to one Sm, two V, and one Cu atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sm, two V, and one Cu atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Sm, two V, and one Cu atom. In the sixth O site, O is bonded to one Sm, two V, and one Cu atom to form distorted corner-sharing OSmV2Cu tetrahedra. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent V and one Cu atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Sm, two V, and one Cu atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sm, two V, and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two V and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Al4Fe13 by Materials Project

Sm2Fe13Al4 crystallizes in the trigonal R3m 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 sixteen Fe and three equivalent Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.33 Å. All Sm–Al bond lengths are 3.31 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to fifteen Fe and four Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.29 Å. There are one shorter (3.22 Å) and three longer (3.39 Å) Sm–Al bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.79 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.72 Å. In the second Fe site, Fe is bonded to three Sm, six Fe, and three Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. There are two shorter (2.50 Å) and one longer (2.66 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al2Fe7 cuboctahedra. The Fe–Fe bond length is 2.68 Å. Both Fe–Al bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, nine Fe, and four Al atoms. There are one shorter (2.40 Å) and three longer (2.54 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to two Sm, nine Fe, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2NiSn4 by Materials Project

Sm2NiSn4 crystallizes in the orthorhombic Pnma 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 three equivalent Ni and ten Sn atoms. There are two shorter (3.52 Å) and one longer (3.59 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.28–3.71 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Ni and ten Sn atoms. Both Sm–Ni bond lengths are 3.36 Å. There are a spread of Sm–Sn bond distances ranging from 3.25–3.70 Å. Ni is bonded in a 10-coordinate geometry to five Sm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Sm, three equivalent Ni, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, one Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2VFe16 by Materials Project

Sm2VFe16 crystallizes in the trigonal R3m 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 nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one V and eighteen Fe atoms. The Sm–V bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. V is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.30–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one V, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3VFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one V, and nine Fe atoms. There are two shorter (2.51 Å) and one longer (2.76 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one V, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ge7 by Materials Project

Sm4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.32 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 3.06–3.33 Å. In the third 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 3.04–3.26 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.49–2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and two Ge atoms. In the fourth 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 SmEr(TiFe11)2 by Materials Project

ErSm(TiFe11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.17 Å. There are a spread of Er–Fe bond distances ranging from 2.95–3.26 Å. Sm is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.88 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the eighth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the ninth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeEr2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.92 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.92 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Er, one Ti, and twelve Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmRe3O16 by Materials Project

(Sm(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Sm(ReO5)3 framework. In the Sm(ReO5)3 framework, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Sm and one Re atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Sm atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Sm atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗