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DOE OSTI2020

Materials Data on Sm26Ga6Co11 by Materials Project

Sm26Co11Ga6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.68–2.98 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.43 Å. In the second Sm site, Sm is bonded in a 4-coordinate geometry to four Co atoms. There are two shorter (2.80 Å) and two longer (3.03 Å) Sm–Co bond lengths. In the third Sm site, Sm is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of Sm–Co bond distances ranging from 2.90–3.48 Å. The Sm–Ga bond length is 3.29 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Co and four Ga atoms. Both Sm–Co bond lengths are 2.91 Å. There are a spread of Sm–Ga bond distances ranging from 3.14–3.67 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are two shorter (2.85 Å) and two longer (3.21 Å) Sm–Co bond lengths. Both Sm–Ga bond lengths are 3.36 Å. In the sixth Sm site, Sm is bonded to four Ga atoms to form edge-sharing SmGa4 tetrahedra. There are two shorter (3.03 Å) and two longer (3.06 Å) Sm–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Co–Ga bond length is 2.92 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Sm and two Co atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. In the fifth Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to ten Sm and one Co atom. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm14Ag51 by Materials Project

Ag51Sm14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.15–3.43 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.14–3.37 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.16–3.67 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.02–3.43 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.16–3.36 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Sm and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.97 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Sm and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.95 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Sm and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.20 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Sm and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.16 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Sm and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Sm and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–3.10 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Sm and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.12 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Sm and seven Ag atoms. Both Ag–Ag bond lengths are 2.90 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Sm and eight Ag atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded to four Sm and eight Ag atoms to form a mixture of face and edge-sharing AgSm4Ag8 cuboctahedra. There are one shorter (2.79 Å) and one longer (2.81 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Sm and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Sm and eight Ag atoms to form a mixture of face and edge-sharing AgSm4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Sm and six Ag atoms. Both Ag–Ag bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga7Ag5 by Materials Project

Sm4Ag5Ga7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to six Ag and eight Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.07–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.48 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to six Ag and eight Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.26–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.49 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to five Ag and nine Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.27–3.50 Å. There are a spread of Sm–Ga bond distances ranging from 3.05–3.47 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to seven Ag and seven Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.11–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.49 Å. There are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, two equivalent Ag, and five Ga atoms. Both Ag–Ag bond lengths are 3.06 Å. There are a spread of Ag–Ga bond distances ranging from 2.73–2.94 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, three Ag, and four Ga atoms. There are one shorter (2.83 Å) and two longer (3.08 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.72–2.93 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, two equivalent Ag, and five Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.73–2.94 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, four Ag, and three Ga atoms. Both Ag–Ag bond lengths are 2.95 Å. There are a spread of Ag–Ga bond distances ranging from 2.72–2.79 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. There are two shorter (2.66 Å) and one longer (2.79 Å) Ag–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, two Ag, and three Ga atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, three Ag, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, two Ag, and three Ga atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, four Ag, and one Ga atom. The Ga–Ga bond length is 2.79 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ge13Pt4 by Materials Project

Sm3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.18–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.07–3.53 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.22–3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.55 Å. In the third Sm site, Sm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.23–3.27 Å. There are a spread of Sm–Ge bond distances ranging from 3.01–3.57 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.63 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.63 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.80–2.95 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.78 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Sm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.76 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.73 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Fe6As6O5F by Materials Project

Sm6Fe6As6O5F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm+2.83+ sites. In the first Sm+2.83+ site, Sm+2.83+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Sm–As bond distances ranging from 3.30–3.32 Å. There are a spread of Sm–O bond distances ranging from 2.33–2.36 Å. In the second Sm+2.83+ site, Sm+2.83+ is bonded in a 4-coordinate geometry to four As3-, three O2-, and one F1- atom. There are two shorter (3.23 Å) and two longer (3.32 Å) Sm–As bond lengths. There are one shorter (2.26 Å) and two longer (2.33 Å) Sm–O bond lengths. The Sm–F bond length is 2.42 Å. In the third Sm+2.83+ site, Sm+2.83+ is bonded in a 4-coordinate geometry to four As3-, three O2-, and one F1- atom. There are a spread of Sm–As bond distances ranging from 3.22–3.34 Å. There are a spread of Sm–O bond distances ranging from 2.28–2.34 Å. The Sm–F bond length is 2.44 Å. In the fourth Sm+2.83+ site, Sm+2.83+ is bonded in a 4-coordinate geometry to four As3-, three O2-, and one F1- atom. There are two shorter (3.22 Å) and two longer (3.31 Å) Sm–As bond lengths. There are one shorter (2.27 Å) and two longer (2.31 Å) Sm–O bond lengths. The Sm–F bond length is 2.45 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.61–2.63 Å. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.61 Å) Fe–As bond lengths. In the third Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.61–2.63 Å. In the fourth Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.62 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Sm+2.83+ and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Sm+2.83+ and four Fe2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Sm+2.83+ and four Fe2+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four Sm+2.83+ and four Fe2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm+2.83+ atoms to form OSm4 tetrahedra that share corners with two equivalent OSm4 tetrahedra, corners with two equivalent FSm4 tetrahedra, and edges with four OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm+2.83+ atoms to form distorted OSm4 tetrahedra that share corners with four OSm4 tetrahedra, an edgeedge with one FSm4 tetrahedra, and edges with three OSm4 tetrahedra. In the third O2- site, O2- is bonded to four Sm+2.83+ atoms to form distorted OSm4 tetrahedra that share a cornercorner with one FSm4 tetrahedra, corners with three OSm4 tetrahedra, an edgeedge with one FSm4 tetrahedra, and edges with three OSm4 tetrahedra. F1- is bonded to four Sm+2.83+ atoms to form distorted FSm4 tetrahedra that share corners with four OSm4 tetrahedra and edges with four OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCO4 by Materials Project

SmCO4 crystallizes in the hexagonal P-6 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 O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.55 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.59 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.59 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the fourteenth O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCd6 by Materials Project

SmCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.30–3.68 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.32–3.65 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.31–3.68 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.13 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.17 Å. In the third Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.17 Å. In the fourth Cd site, Cd is bonded to two equivalent Sm and ten Cd atoms to form distorted CdSm2Cd10 cuboctahedra that share corners with two equivalent CdSm2Cd10 cuboctahedra, an edgeedge with one CdSm2Cd10 cuboctahedra, and faces with six CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.46 Å. In the fifth Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.19 Å. In the sixth Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.21 Å. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.40 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to one Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.76–3.04 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.11 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sm and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.46 Å. In the eleventh Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Sm and seven Cd atoms. There are two shorter (3.10 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sm and nine Cd atoms. The Cd–Cd bond length is 3.03 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Sm and ten Cd atoms to form distorted CdSm2Cd10 cuboctahedra that share corners with two equivalent CdSm2Cd10 cuboctahedra, an edgeedge with one CdSm2Cd10 cuboctahedra, and faces with six CdSm3Cd9 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are two shorter (2.90 Å) and one longer (3.03 Å) Cd–Cd bond lengths. In the fifteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. In the sixteenth Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Sm and eight Cd atoms. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Sm and six Cd atoms. The Cd–Cd bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ge9Ir13 by Materials Project

Sm4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.20–3.54 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.21 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.51 Å. There are two shorter (3.15 Å) and four longer (3.16 Å) Sm–Ge bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.19–3.54 Å. There are two shorter (3.12 Å) and four longer (3.15 Å) Sm–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.63 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.58 Å. In the fourth Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge and corner-sharing IrSm4Ge4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Ir–Ge bond lengths. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Sm and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Ir–Ge bond lengths. In the seventh Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing IrSm4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.48–2.52 Å. In the eighth Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sm and five Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Ir atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCO4 by Materials Project

SmCO4 crystallizes in the hexagonal P-6 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 O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.66 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.64 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.59 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ni7B2 by Materials Project

Sm3Ni7B2 crystallizes in the hexagonal P6_3/mmc 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 two Sm, twelve equivalent Ni, and six B atoms. Both Sm–Sm bond lengths are 3.15 Å. All Sm–Ni bond lengths are 2.95 Å. All Sm–B bond lengths are 2.98 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. The Sm–Sm bond length is 3.15 Å. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sm and six equivalent Ni atoms to form edge-sharing NiSm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Sm, one Ni, and two B atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Se9 by Materials Project

Sm5Se9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sm+2.40+ sites. In the first Sm+2.40+ site, Sm+2.40+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.17 Å. In the second Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.18 Å. In the third Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.19 Å. In the fourth Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.12 Å. In the fifth Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.16 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sm+2.40+ and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Sm+2.40+ atoms. In the third Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the fourth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the fifth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sm+2.40+ and one Se+1.33- atom. The Se–Se bond length is 2.53 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Sm+2.40+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to five Sm+2.40+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the ninth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Co7B3 by Materials Project

Sm2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to two equivalent Sm and six equivalent Co atoms. Both Sm–Sm bond lengths are 3.30 Å. All Sm–Co bond lengths are 2.93 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve equivalent Co, and six equivalent B atoms. Both Sm–Sm bond lengths are 3.03 Å. All Sm–Co bond lengths are 2.92 Å. All Sm–B bond lengths are 2.93 Å. In the third Sm site, Sm is bonded in a 6-coordinate geometry to two Sm, twelve Co, and six equivalent B atoms. There are six shorter (2.86 Å) and six longer (2.98 Å) Sm–Co bond lengths. All Sm–B bond lengths are 2.93 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Sm, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four Sm and four B atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4AlSi5(NO)7 by Materials Project

Sm4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to four N3- and four O2- atoms. There are a spread of Sm–N bond distances ranging from 2.32–2.97 Å. There are a spread of Sm–O bond distances ranging from 2.30–3.06 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.67 Å. There are a spread of Sm–O bond distances ranging from 2.43–2.73 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to four N3- and one O2- atom. There are a spread of Sm–N bond distances ranging from 2.20–2.55 Å. The Sm–O bond length is 2.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.28–2.63 Å. There are a spread of Sm–O bond distances ranging from 2.34–2.54 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Sm–N bond distances ranging from 2.39–2.67 Å. There are a spread of Sm–O bond distances ranging from 2.25–2.77 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to six N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.46–2.86 Å. There are a spread of Sm–O bond distances ranging from 2.38–2.78 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.23–2.58 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.53 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.49–2.85 Å. There are one shorter (2.32 Å) and one longer (2.38 Å) Sm–O bond lengths. In the ninth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to six N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.35–2.97 Å. There are one shorter (2.44 Å) and one longer (2.60 Å) Sm–O bond lengths. In the tenth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four N3- and one O2- atom. There are a spread of Sm–N bond distances ranging from 2.32–2.69 Å. The Sm–O bond length is 2.42 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.38–2.69 Å. There are one shorter (2.27 Å) and one longer (2.80 Å) Sm–O bond lengths. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.44–2.58 Å. There are a spread of Sm–O bond distances ranging from 2.45–2.81 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to one N3- and four O2- atoms. The Al–N bond length is 1.97 Å. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share a cornercorner with one SiN2O2 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–2.01 Å. The Al–O bond length is 1.77 Å. In the third Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.82–1.87 Å. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.77 Å. There is one shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.67 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a T-shaped geometry to one N3- and two O2- atoms. The Si–N bond length is 2.01 Å. There is one shorter (1.73 Å) and one longer (1.82 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Si–N bond length. There are a spread of Si–O bond distances ranging from 1.69–2.20 Å. In the fifth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The Si–N bond length is 1.83 Å. The Si–O bond length is 1.65 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.76 Å) and one longer (1.80 Å) Si–N bond length. The Si–O bond length is 1.64 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.75 Å) and one longer (1.85 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded in a T-shaped geometry to two N3- and one O2- atom. There is one shorter (1.79 Å) and one longer (1.82 Å) Si–N bond length. The Si–O bond length is 1.72 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.73 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.74 Å) and one longer (1.85 Å) Si–N bond length. There is one shorter (1.72 Å) and one longer (1.77 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.71 Å. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 trigonal pyramids. There is one shorter (1.74 Å) and one longer (1.78 Å) Si–N bond length. There is one shorter (1.80 Å) and one longer (1.94 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.71 Å) and one longer (1.78 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.72 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN2O2 trigonal pyramid. There is one shorter (1.70 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Sm3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Sm3+ and one Al3+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.49 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Sm3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.48 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Sm3+, two Si4+, and one N3- atom. The N–N bond length is 1.48 Å. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one N3- atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to three Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.54 Å. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three Sm3+ and one N3- atom. The N–N bond length is 1.45 Å. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one Sm3+, two Si4+, and one N3- atom. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sm3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.49 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.50 Å. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one N3- atom. In the seventeenth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one N3- atom. In the nineteenth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to three Sm3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 2-coordinate geometry to two Sm3+ and two Si4+ atoms. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Al3+, and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6MnS10 by Materials Project

Sm6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.25 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.17 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.19 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.17 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.45 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.16 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.24 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.14 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.06 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.11 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.06 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.27 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.15 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.10 Å. In the twenty-first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the twenty-second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.18 Å. In the twenty-third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.19 Å. In the twenty-fourth Sm3+ site, Sm3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.11 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.58–3.14 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.35 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.50–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twentieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-second S2- site, S2- is bonded to four Sm3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SSm4Mn square pyramids. In the twenty-third S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-fourth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the twenty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirtieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with three SSm4Mn square pyramids, edges with four SSm5 square pyramids, and a faceface with one SSm5 square pyramid. In the thirty-second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fortieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9(Ni13P6)2 by Materials Project

Sm9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.18 Å. All Sm–P bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 3.02–3.12 Å. All Sm–P bond lengths are 2.97 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.12 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Sm, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe12P7 by Materials Project

Sm2Fe12P7 crystallizes in the monoclinic Pm 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 Fe and six P atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.17 Å. There are two shorter (2.90 Å) and four longer (2.91 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are a spread of Sm–Fe bond distances ranging from 2.98–3.10 Å. All Sm–P bond lengths are 2.86 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3P4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.29 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.29 Å. In the third Fe site, Fe is bonded to three Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3P4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.29 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to one Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSmP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the fifth Fe site, Fe is bonded to one Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSmP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.29 Å. In the sixth Fe site, Fe is bonded to one Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSmP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.29 Å. In the seventh Fe site, Fe is bonded to three Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.34 Å. In the eighth Fe site, Fe is bonded to three Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.35 Å. In the ninth Fe site, Fe is bonded to three Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.34 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.53 Å. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.53 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4AlSi5(NO)7 by Materials Project

Sm4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.72 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.42 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to three N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.85 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Sm–N bond distances ranging from 2.19–2.54 Å. The Sm–O bond length is 2.66 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.27–2.54 Å. There are a spread of Sm–O bond distances ranging from 2.39–2.49 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.39 Å) and one longer (2.59 Å) Sm–N bond lengths. There are a spread of Sm–O bond distances ranging from 2.29–2.42 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to six N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.48–2.93 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.66 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.21–2.45 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.43–2.81 Å. There are one shorter (2.30 Å) and one longer (2.42 Å) Sm–O bond lengths. In the ninth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.23–2.94 Å. There are one shorter (2.38 Å) and one longer (2.61 Å) Sm–O bond lengths. In the tenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.30–3.03 Å. There are one shorter (2.36 Å) and one longer (2.98 Å) Sm–O bond lengths. In the eleventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.40–2.62 Å. There are one shorter (2.28 Å) and one longer (2.63 Å) Sm–O bond lengths. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.40–2.68 Å. There are a spread of Sm–O bond distances ranging from 2.51–2.79 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four O2- atoms. The Al–N bond length is 1.90 Å. There are a spread of Al–O bond distances ranging from 1.82–2.17 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and a cornercorner with one SiN3O trigonal pyramid. There is two shorter (1.89 Å) and one longer (2.02 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the third Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.75 Å. There is one shorter (1.66 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.78 Å) and one longer (1.79 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a water-like geometry to one N3- and one O2- atom. The Si–N bond length is 1.82 Å. The Si–O bond length is 1.66 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.76 Å) and one longer (1.81 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.72 Å) and one longer (1.89 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O trigonal pyramids that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.79–2.07 Å. The Si–O bond length is 1.81 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.73 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) Si–N bond length. There is one shorter (1.71 Å) and one longer (1.82 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.71 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.71 Å) and one longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.70 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.69 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlN3O tetrahedra. There is one shorter (1.69 Å) and one longer (1.79 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Sm3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.48 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two Si4+ and one N3- atom. The N–N bond length is 1.51 Å. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Al3+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three Sm3+ and one N3- atom. The N–N bond length is 1.45 Å. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one Sm3+, two Si4+, and one N3- atom. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Al3+, and one N3- atom. The N–N bond length is 1.53 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.55 Å. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+, one Al3+, and one N3- atom. In the seventeenth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Sm3+, one Si4+, and one N3- atom. In the nineteenth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to three Sm3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 2-coordinate geometry to two Sm3+ and two Si4+ atoms. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2AsSe by Materials Project

Sm2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the third Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fourth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fifth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. As3- is bonded to six Sm+2.50+ atoms to form AsSm6 octahedra that share corners with two equivalent SeSm6 octahedra, corners with four equivalent AsSm6 octahedra, edges with four equivalent AsSm6 octahedra, and edges with eight equivalent SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Se2- is bonded to six Sm+2.50+ atoms to form SeSm6 octahedra that share corners with two equivalent AsSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four equivalent SeSm6 octahedra, and edges with eight equivalent AsSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗