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DOE OSTI2020

Materials Data on Ho4Ge9Ir13 by Materials Project

Ho4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.06–3.51 Å. All Ho–Ge bond lengths are 3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.17 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are two shorter (3.08 Å) and four longer (3.13 Å) Ho–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner and edge-sharing IrHo4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six Ho and three Ge atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Ho and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.62 Å) Ir–Ge bond lengths. In the fourth Ir site, Ir is bonded in a 4-coordinate geometry to three Ho and four Ge atoms. There are two shorter (2.48 Å) and two longer (2.54 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.58 Å. In the sixth Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing IrHo4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.47–2.50 Å. In the seventh Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the eighth Ir site, Ir is bonded in a 5-coordinate geometry to two Ho and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.61 Å) Ir–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ho and five Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6H40N8O49 by Materials Project

Ho6N8H32O45(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one Ho6N8H32O45 cluster. In the Ho6N8H32O45 cluster, there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.64 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.57 Å. In the third Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Ho atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ho and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ho and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Ho and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ho and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Ho and one N atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Ho and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in a single-bond geometry to one N atom. In the twenty-second O site, O is bonded in a single-bond geometry to one N atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCd6 by Materials Project

HoCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.29–3.66 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.28–3.67 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.27–3.63 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.13 Å. In the second Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of face and edge-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.22 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.11 Å. In the fourth Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of face and edge-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.21 Å. In the fifth Cd site, Cd is bonded to two equivalent Ho and ten Cd atoms to form distorted CdHo2Cd10 cuboctahedra that share corners with two equivalent CdHo2Cd10 cuboctahedra, an edgeedge with one CdHo2Cd10 cuboctahedra, and faces with six CdHo3Cd9 cuboctahedra. There are two shorter (2.89 Å) and two longer (3.36 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ho and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.44 Å. In the seventh Cd site, Cd is bonded to two equivalent Ho and ten Cd atoms to form distorted CdHo2Cd10 cuboctahedra that share corners with two equivalent CdHo2Cd10 cuboctahedra, an edgeedge with one CdHo2Cd10 cuboctahedra, and faces with six CdHo3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.34 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.06 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.10 Å. In the tenth Cd site, Cd is bonded in a 8-coordinate geometry to one Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.69–3.07 Å. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to three Ho and eight Cd atoms. There are one shorter (2.97 Å) and one longer (3.00 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ho and nine Cd atoms. The Cd–Cd bond length is 2.96 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ho and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.04–3.22 Å. In the fifteenth Cd site, Cd is bonded in a distorted q6 geometry to three Ho and six Cd atoms. The Cd–Cd bond length is 2.90 Å. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ho and nine Cd atoms. The Cd–Cd bond length is 3.02 Å. In the seventeenth Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of face and edge-sharing CdHo3Cd9 cuboctahedra. The Cd–Cd bond length is 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCO4 by Materials Project

HoCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.59 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.56 Å. In the third Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.54 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. All C–O bond lengths are 1.29 Å. 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 Ho and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ho and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ho and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Ho and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ho and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ho and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ho and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Ho and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ho and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Ho atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Ho atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Ho atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ho atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3GaNi by Materials Project

Ho3NiGa crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to three Ni and three Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–3.40 Å. There are a spread of Ho–Ga bond distances ranging from 2.94–3.29 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Ga atoms. Both Ho–Ni bond lengths are 2.70 Å. Both Ho–Ga bond lengths are 2.98 Å. In the third Ho site, Ho is bonded to two equivalent Ni and four Ga atoms to form distorted HoGa4Ni2 octahedra that share an edgeedge with one HoGa4Ni2 octahedra and an edgeedge with one HoGa4 tetrahedra. Both Ho–Ni bond lengths are 2.90 Å. There are two shorter (3.16 Å) and two longer (3.23 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded to four equivalent Ga atoms to form distorted edge-sharing HoGa4 tetrahedra. All Ho–Ga bond lengths are 2.99 Å. In the fifth Ho site, Ho is bonded in a 6-coordinate geometry to three Ni and three equivalent Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.71–2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.07–3.40 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Ho atoms. In the second Ni site, Ni is bonded in a 10-coordinate geometry to eight equivalent Ho and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.70 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Ho and one Ni atom. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ho atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Ge4 by Materials Project

Ho5Ge4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to six Ge atoms to form corner-sharing HoGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ho–Ge bond distances ranging from 2.95–3.08 Å. In the second Ho site, Ho is bonded to six Ge atoms to form corner-sharing HoGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ho–Ge bond distances ranging from 2.95–3.12 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.66 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.65 Å. In the fifth Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.87–3.05 Å. In the sixth Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.87–3.05 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to eight Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho13(Mg2Zn27)2 by Materials Project

Ho13(Mg2Zn27)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ho and twelve Zn atoms. All Mg–Ho bond lengths are 3.11 Å. There are six shorter (2.82 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.61–2.71 Å. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.01–3.22 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Mg and fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.00–3.29 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to thirteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.96–3.24 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.88–3.49 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ho and six Zn atoms. 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 1-coordinate geometry to two Mg, three Ho, and three Zn atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to three Ho and six Zn atoms. There are two shorter (2.55 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form face-sharing ZnHo2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Ho and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.97 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Mg, four Ho, and five Zn atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Ho and six equivalent Zn atoms. In the eighth Zn site, Zn is bonded to three equivalent Ho and nine Zn atoms to form face-sharing ZnHo3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, three Ho, and five Zn atoms. In the tenth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, four Ho, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10In20Ni9 by Materials Project

Ho10Ni9In20 is beta Plutonium-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Ho–Ni bond lengths are 3.01 Å. There are four shorter (3.25 Å) and four longer (3.34 Å) Ho–In bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Ho–Ni bond lengths are 2.99 Å. There are four shorter (3.25 Å) and four longer (3.36 Å) Ho–In bond lengths. In the third Ho site, Ho is bonded in a 2-coordinate geometry to three Ni and nine In atoms. There are two shorter (2.89 Å) and one longer (3.38 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.09–3.37 Å. In the fourth Ho site, Ho is bonded in a 11-coordinate geometry to three Ni and eight In atoms. There are two shorter (3.02 Å) and one longer (3.07 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.17–3.38 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Ho and five In atoms. There are a spread of Ni–In bond distances ranging from 2.71–2.84 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.65 Å) and four longer (2.94 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ho and six In atoms. There are a spread of Ni–In bond distances ranging from 2.69–2.99 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to five Ho, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.15–3.28 Å. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Ho, two Ni, and one In atom. In the third In site, In is bonded in a 11-coordinate geometry to four Ho, three Ni, and two equivalent In atoms. In the fourth In site, In is bonded in a 9-coordinate geometry to six Ho and three Ni atoms. In the fifth In site, In is bonded in a 6-coordinate geometry to four Ho and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Se11 by Materials Project

Ho6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.96–3.13 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.00 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.01 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–2.98 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.12 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.13 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.26 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.06 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–2.97 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.86–2.91 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.07 Å. In the thirteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.25 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.20 Å. In the fifteenth Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–2.93 Å. In the sixteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.01 Å. In the seventeenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.17 Å. In the eighteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–2.99 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.02 Å. In the twentieth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.03 Å. In the twenty-first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.12 Å. In the twenty-second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.02 Å. In the twenty-third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.04 Å. In the twenty-fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.00 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Ni2B)5 by Materials Project

Ho2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Ho–Ni bond distances ranging from 2.75–3.33 Å. There are a spread of Ho–B bond distances ranging from 2.72–2.85 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are a spread of Ho–B bond distances ranging from 2.71–3.05 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and three B atoms. There are two shorter (2.06 Å) and one longer (2.10 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ho and three B atoms. There are two shorter (2.03 Å) and one longer (2.06 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to three Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.13 Å. In the sixth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Ho and two B atoms. There are one shorter (2.02 Å) and one longer (2.22 Å) Ni–B bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to four Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.06 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the second B site, B is bonded in a 7-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Ho and seven Ni atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. In the fifth B site, B is bonded in a 8-coordinate geometry to one Ho, six Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIn2Pd by Materials Project

HoPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Ho–Pd bond distances ranging from 3.09–3.67 Å. There are a spread of Ho–In bond distances ranging from 3.14–3.46 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Ho–Pd bond distances ranging from 3.06–3.25 Å. There are a spread of Ho–In bond distances ranging from 3.19–3.54 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Ho–Pd bond lengths are 3.23 Å. There are four shorter (3.28 Å) and four longer (3.36 Å) Ho–In bond lengths. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Ho–Pd bond lengths are 2.97 Å. There are four shorter (3.35 Å) and four longer (3.38 Å) Ho–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four Ho and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.91 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Ho and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.86 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ho and five In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.88 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Ho, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.17 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Ho and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Ho, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Ho and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho12Co7 by Materials Project

Ho12Co7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Ho–Co bond distances ranging from 2.86–3.08 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Ho–Co bond distances ranging from 2.74–2.95 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Ho–Co bond distances ranging from 2.78–3.01 Å. In the fourth Ho site, Ho is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Ho–Co bond distances ranging from 2.80–3.35 Å. In the fifth Ho site, Ho is bonded to four Co atoms to form distorted corner-sharing HoCo4 tetrahedra. There are a spread of Ho–Co bond distances ranging from 2.72–2.98 Å. In the sixth Ho site, Ho is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Ho–Co bond distances ranging from 2.73–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.30 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ho atoms. In the third Co site, Co is bonded in a 10-coordinate geometry to seven Ho and one Co atom. In the fourth Co site, Co is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGePd by Materials Project

HoPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 3.05–3.14 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 2.95–3.21 Å. There are a spread of Ho–Ge bond distances ranging from 3.03–3.28 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.21 Å) and four longer (3.25 Å) Ho–Pd bond lengths. There are two shorter (2.99 Å) and four longer (3.01 Å) Ho–Ge bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Ho–Pd bond lengths. There are four shorter (3.09 Å) and two longer (3.22 Å) Ho–Ge bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ho, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.56 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.90 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.75 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4FeSn8 by Materials Project

Ho4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.19–3.48 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.19–3.33 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Ho–Fe bond lengths are 3.48 Å. There are a spread of Ho–Sn bond distances ranging from 3.30–3.70 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.20–3.52 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Ho and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.47–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Ho, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Ho, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Ho, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ga15Ru4 by Materials Project

Ho3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. All Ho–Ru bond lengths are 3.35 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.26 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form distorted face-sharing HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.00–3.13 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Ho and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.52–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Ho and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.91 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Ho, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Ho, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Ho, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Ho, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8(AlGe3)3 by Materials Project

Ho8(AlGe3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 2.99–3.04 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.02–3.60 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Ho–Al bond lengths are 3.20 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.55 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 3.00–3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Ho and four Ge atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. All Al–Ge bond lengths are 2.68 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.73 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fifth Ge site, Ge is bonded to eight Ho and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing GeHo8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4In20Ni11 by Materials Project

Ho4Ni11In20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.12 Å) and two longer (3.29 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.16–3.74 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.16–3.79 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.78 Å. In the second Ni site, Ni is bonded to four equivalent Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. There are a spread of Ni–In bond distances ranging from 2.68–3.11 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. The Ni–Ni bond length is 2.88 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.76 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.67–3.10 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.72 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.76 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to one Ho, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.16 Å. In the second In site, In is bonded in a 5-coordinate geometry to two Ho, five Ni, and two In atoms. The In–In bond length is 3.15 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Ho, five Ni, and two equivalent In atoms. Both In–In bond lengths are 3.34 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to three equivalent Ho, four Ni, and five In atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) In–In bond lengths. In the fifth In site, In is bonded in a 5-coordinate geometry to three Ho, three Ni, and three In atoms. There are one shorter (2.96 Å) and two longer (3.09 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Ho, three equivalent Ni, and six In atoms. There are one shorter (3.03 Å) and two longer (3.06 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to two equivalent Ho and four Ni atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Ho, four Ni, and five In atoms. The In–In bond length is 3.13 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Ho, four Ni, and one In atom. In the tenth In site, In is bonded in a 12-coordinate geometry to three Ho, four Ni, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Fe5Si3 by Materials Project

Ho4Fe5Si3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to five Fe and four equivalent Si atoms. There are four shorter (2.89 Å) and one longer (3.20 Å) Ho–Fe bond lengths. All Ho–Si bond lengths are 2.99 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 2.89 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 9-coordinate geometry to eight Fe and one Si atom. There are four shorter (2.92 Å) and four longer (2.98 Å) Ho–Fe bond lengths. The Ho–Si bond length is 3.25 Å. In the fourth Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 2.87 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ho–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four Ho and four Si atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four Ho, two equivalent Fe, and two equivalent Si atoms. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.35 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms.

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