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DOE OSTI2020

Materials Data on Y4ZrNi25 by Materials Project

Y4ZrNi25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.15 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.81–3.13 Å. Zr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.77–3.13 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Y, one Zr, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.81 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to one Y, two equivalent Zr, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.72 Å. In the sixth Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form NiZr4Ni8 cuboctahedra that share corners with sixteen NiY2Zr2Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the seventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiZr4Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the ninth Ni site, Ni is bonded to two equivalent Y, two equivalent Zr, and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY2Zr2Ni8 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the eleventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg3Zn4 by Materials Project

Mg3Y2Zn4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, four Y, and five Zn atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.12–3.54 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–2.92 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.51 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to six equivalent Mg, three Y, and eight Zn atoms. Both Y–Y bond lengths are 3.46 Å. There are a spread of Y–Zn bond distances ranging from 3.08–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg, two equivalent Y, and six Zn atoms to form a mixture of distorted corner and face-sharing ZnY2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Y, and six Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Mg, four equivalent Y, and four Zn atoms to form a mixture of distorted corner and face-sharing ZnY4Mg4Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3SOF5 by Materials Project

Y3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Y–S bond lengths are 2.89 Å. There are one shorter (2.31 Å) and one longer (2.36 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.35–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Y–S bond lengths are 2.88 Å. The Y–O bond length is 2.25 Å. There are a spread of Y–F bond distances ranging from 2.30–2.51 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Y–S bond lengths are 2.89 Å. The Y–O bond length is 2.27 Å. There are a spread of Y–F bond distances ranging from 2.29–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Y–S bond lengths are 3.01 Å. Both Y–O bond lengths are 2.31 Å. There are a spread of Y–F bond distances ranging from 2.31–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Y–S bond lengths are 2.87 Å. There are a spread of Y–F bond distances ranging from 2.31–2.40 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Y–S bond lengths are 3.01 Å. Both Y–O bond lengths are 2.32 Å. There are a spread of Y–F bond distances ranging from 2.30–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Y3+, two O2-, and ten F1- atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.09–3.26 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Y3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.11 Å. There are a spread of S–F bond distances ranging from 3.06–3.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ and three S2- atoms to form OY4S3 tetrahedra that share corners with three equivalent OY4S3 tetrahedra, corners with seven FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, a faceface with one OY4S3 tetrahedra, and faces with three FY4S3 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ and three S2- atoms to form distorted OY4S3 tetrahedra that share corners with three equivalent OY4S3 tetrahedra, corners with seven FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, a faceface with one OY4S3 tetrahedra, and faces with three FY4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with four FY4S3 tetrahedra, corners with six OY4S3 tetrahedra, edges with six FY4S3 tetrahedra, faces with two OY4S3 tetrahedra, and faces with two equivalent FY4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with two equivalent OY4S3 tetrahedra, corners with eight FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, faces with two equivalent OY4S3 tetrahedra, and faces with two FY4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with two equivalent OY4S3 tetrahedra, corners with eight FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, faces with two equivalent OY4S3 tetrahedra, and faces with two FY4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with four OY4S3 tetrahedra, corners with six FY4S3 tetrahedra, edges with two equivalent FY4S3 tetrahedra, edges with four OY4S3 tetrahedra, and faces with four FY4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with twelve MgY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, edges with twelve equivalent YY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with twelve equivalent YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with five equivalent YY10Mg6 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with fifteen YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with five equivalent YY10Mg6 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with fifteen YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with twelve YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, edges with twelve YY6Mg6 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. All Y–Y bond lengths are 3.47 Å. In the second Y site, Y is bonded to six Mg and ten equivalent Y atoms to form YY10Mg6 cuboctahedra that share corners with ten MgY6Mg6 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with eight MgY6Mg6 cuboctahedra, edges with sixteen YY6Mg6 cuboctahedra, faces with sixteen equivalent YY10Mg6 cuboctahedra, and faces with eighteen MgY6Mg6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–6.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6InCo2 by Materials Project

Y6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.84 Å) and one longer (3.23 Å) Y–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.36 Å) Y–In bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.93 Å) and one longer (3.29 Å) Y–Co bond lengths. There are one shorter (3.27 Å) and one longer (3.66 Å) Y–In bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.78 Å) and two longer (2.87 Å) Y–Co bond lengths. The Y–In bond length is 3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.42 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Y atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Co5Bi by Materials Project

Y12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Y–Co bond distances ranging from 2.88–3.33 Å. The Y–Bi bond length is 3.63 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.71 Å) and two longer (2.86 Å) Y–Co bond lengths. The Y–Bi bond length is 3.50 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to three Co and one Bi atom. There are a spread of Y–Co bond distances ranging from 2.71–3.43 Å. The Y–Bi bond length is 3.46 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.30 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.19 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Y atoms. Bi is bonded in a cuboctahedral geometry to twelve Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh by Materials Project

ThY is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with twelve ThY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the second Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the third Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with twelve YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve YY6Th6 cuboctahedra, faces with six equivalent YY6Th6 cuboctahedra, and faces with twelve ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.56 Å. In the second Y site, Y is bonded to six Th and ten equivalent Y atoms to form YY10Th6 cuboctahedra that share corners with ten ThY6Th6 cuboctahedra, corners with twelve YY6Th6 cuboctahedra, edges with eight ThY6Th6 cuboctahedra, edges with sixteen YY6Th6 cuboctahedra, faces with sixteen equivalent YY10Th6 cuboctahedra, and faces with eighteen ThY6Th6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–7.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y15Ni32 by Materials Project

Y15Ni32 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Y–Ni bond lengths are 2.99 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to nine Ni atoms. There are six shorter (2.76 Å) and three longer (3.18 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.01 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.79–3.19 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Y and six Ni atoms to form a mixture of face, edge, and corner-sharing NiY6Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.73 Å. In the third Ni site, Ni is bonded to six Y and six Ni atoms to form a mixture of face, edge, and corner-sharing NiY6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.57 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Co2Sn by Materials Project

Y6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.75 Å) and one longer (3.21 Å) Y–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.35 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.95 Å) and one longer (3.20 Å) Y–Co bond lengths. There are one shorter (3.26 Å) and one longer (3.68 Å) Y–Sn bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.77 Å) and two longer (2.89 Å) Y–Co bond lengths. The Y–Sn bond length is 3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.69 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Y atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Ge5Rh2)2 by Materials Project

Y5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Y–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Y–Ge bond lengths. In the second Y site, Y is bonded to four equivalent Rh and eight Ge atoms to form face-sharing YGe8Rh4 cuboctahedra. All Y–Rh bond lengths are 3.13 Å. There are a spread of Y–Ge bond distances ranging from 2.96–3.13 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Y–Rh bond lengths are 3.35 Å. There are a spread of Y–Ge bond distances ranging from 3.25–3.35 Å. Rh is bonded in a 5-coordinate geometry to five Y and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Y, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(FeTe)2 by Materials Project

Y5(FeTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Fe and four equivalent Te atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Y–Fe bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Fe and three equivalent Te atoms. There are one shorter (2.91 Å) and two longer (2.93 Å) Y–Fe bond lengths. There are one shorter (3.19 Å) and two longer (3.20 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to two Fe and two equivalent Te atoms. There are one shorter (2.99 Å) and one longer (3.44 Å) Y–Fe bond lengths. Both Y–Te bond lengths are 3.22 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.29 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sn5Rh3 by Materials Project

Y2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Y–Rh bond distances ranging from 2.87–3.37 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.41 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Y–Rh bond lengths are 3.27 Å. There are four shorter (3.18 Å) and two longer (3.20 Å) Y–Sn bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Y and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.90 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Rh atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Y, three Rh, and one Sn atom. The Sn–Sn bond length is 3.16 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and four Rh atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Y, three equivalent Rh, and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Y and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Si5Rh9 by Materials Project

Y4Rh9Si5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve Rh, and six Si atoms. There are one shorter (3.29 Å) and one longer (3.46 Å) Y–Y bond lengths. There are six shorter (3.27 Å) and six longer (3.38 Å) Y–Rh bond lengths. All Y–Si bond lengths are 3.21 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. There are three shorter (3.03 Å) and six longer (3.09 Å) Y–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are two shorter (2.41 Å) and one longer (2.54 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. All Rh–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5GaCo5 by Materials Project

Y5Co5Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.06 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.87–2.96 Å. There are two shorter (3.24 Å) and one longer (3.25 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.89–3.04 Å. The Y–Ga bond length is 3.23 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted edge and face-sharing GaY8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7C2I12N by Materials Project

Y7C2NI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. Both Y–C bond lengths are 2.64 Å. The Y–N bond length is 2.18 Å. There are a spread of Y–I bond distances ranging from 3.09–3.26 Å. In the second Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share an edgeedge with one YCI5 octahedra and edges with two YC2I5 pentagonal bipyramids. The Y–C bond length is 2.22 Å. There are a spread of Y–I bond distances ranging from 2.98–3.41 Å. In the third Y3+ site, Y3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.61 Å) and one longer (2.64 Å) Y–C bond lengths. The Y–N bond length is 2.18 Å. There are a spread of Y–I bond distances ranging from 3.06–3.25 Å. In the fourth Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.50 Å) and one longer (2.52 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.00–3.50 Å. In the fifth Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.52 Å) and one longer (2.54 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.01–3.42 Å. In the sixth Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share corners with two YC2I5 pentagonal bipyramids, an edgeedge with one YCI5 octahedra, and edges with two YC2I5 pentagonal bipyramids. The Y–C bond length is 2.23 Å. There are a spread of Y–I bond distances ranging from 2.98–3.37 Å. In the seventh Y3+ site, Y3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four I1- atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) Y–N bond lengths. There are a spread of Y–I bond distances ranging from 3.30–3.38 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. N3- is bonded to four Y3+ atoms to form NY4 tetrahedra that share a cornercorner with one IY4 trigonal pyramid, an edgeedge with one NY4 tetrahedra, and an edgeedge with one IY4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the sixth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the twelfth I1- site, I1- is bonded to four Y3+ atoms to form distorted IY4 trigonal pyramids that share a cornercorner with one NY4 tetrahedra and an edgeedge with one NY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al9Si27(N15O)3 by Materials Project

Y2Al9Si27(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.35–2.71 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.20–2.69 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.92 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.91 Å. The Al–O bond length is 1.86 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.87 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.87 Å. The Al–O bond length is 2.02 Å. In the seventh Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.93 Å. In the eighth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.94 Å. In the ninth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.86 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.75 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. The Si–O bond length is 1.71 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. The Si–O bond length is 1.79 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.82 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.76 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.81 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.86 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the eighth N site, N is bonded in a distorted trigonal planar geometry to one Y, one Al, and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighteenth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the nineteenth N site, N is bonded in a 4-coordinate geometry to one Y, one Al, and two Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-sixth N site, N is bonded in a 3-coordinate geometry to one Y, one Al, and two Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-first N site, N is bonded to one Y, two Al, and one Si atom to form corner-sharing NYAl2Si tetrahedra. In the thirty-second N site, N is bonded to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two YY6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–Y bond lengths are 3.44 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen MgY3Mg9 cuboctahedra, edges with six equivalent MgY6Mg6 cuboctahedra, edges with twelve YY6Mg6 cuboctahedra, faces with eight MgY3Mg9 cuboctahedra, and faces with twelve YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–Y bond lengths are 3.41 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Y–Y bond lengths are 3.32 Å. In the second Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Y–Mg bond lengths are 3.44 Å. All Y–Y bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co14B by Materials Project

Y2Co14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Y–Co bond distances ranging from 2.92–3.19 Å. Both Y–B bond lengths are 3.11 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Y–Co bond distances ranging from 2.94–3.29 Å. The Y–B bond length is 2.82 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Y and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.58 Å. In the second Co site, Co is bonded to four Y and eight Co atoms to form a mixture of corner and face-sharing CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Y and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.71 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Y, seven Co, and one B atom. The Co–Co bond length is 2.53 Å. The Co–B bond length is 2.02 Å. In the sixth Co site, Co is bonded to three Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with fourteen CoY2Co10 cuboctahedra, edges with three CoY3Co9 cuboctahedra, and faces with twelve CoY2Co10 cuboctahedra. The Co–Co bond length is 2.39 Å. B is bonded in a 6-coordinate geometry to three Y and six Co atoms.

36 MATERIALS SCIENCE↗