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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Gd SEQ scattering 5K

Magnon scattering for elemental gadolinium, measured on the SEQUOIA spectrometer at ORNL, at T=5 K.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd8MgAlNi2 by Materials Project

MgGd8Ni2Al crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to one Mg, nine Gd, and two Al atoms to form distorted MgGd9MgAl2 cuboctahedra that share a cornercorner with one MgGd9MgAl2 cuboctahedra, corners with two AlGd9Mg2Al cuboctahedra, a faceface with one MgGd9MgAl2 cuboctahedra, and faces with two AlGd9Mg2Al cuboctahedra. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Gd bond distances ranging from 3.36–3.60 Å. Both Mg–Al bond lengths are 2.99 Å. In the second Mg site, Mg is bonded to one Mg, nine Gd, and two Al atoms to form distorted MgGd9MgAl2 cuboctahedra that share a cornercorner with one MgGd9MgAl2 cuboctahedra, corners with two AlGd9Mg2Al cuboctahedra, a faceface with one MgGd9MgAl2 cuboctahedra, and faces with two AlGd9Mg2Al cuboctahedra. There are a spread of Mg–Gd bond distances ranging from 3.35–3.60 Å. Both Mg–Al bond lengths are 2.99 Å. There are sixteen inequivalent Gd sites. In the first Gd site, Gd is bonded in a 3-coordinate geometry to two Mg, three Gd, three Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.48–3.56 Å. There are a spread of Gd–Ni bond distances ranging from 2.80–2.82 Å. The Gd–Al bond length is 3.50 Å. In the second Gd site, Gd is bonded in a 3-coordinate geometry to two Mg, three Gd, three Ni, and one Al atom. There are one shorter (3.47 Å) and two longer (3.55 Å) Gd–Gd bond lengths. There are one shorter (2.81 Å) and two longer (2.82 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.49 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to one Mg, three Gd, three Ni, and two Al atoms. There are a spread of Gd–Gd bond distances ranging from 3.45–3.54 Å. There are a spread of Gd–Ni bond distances ranging from 2.81–2.83 Å. There are one shorter (3.41 Å) and one longer (3.43 Å) Gd–Al bond lengths. In the fourth Gd site, Gd is bonded in a 3-coordinate geometry to one Mg, three Gd, three Ni, and two Al atoms. There are two shorter (3.46 Å) and one longer (3.54 Å) Gd–Gd bond lengths. There are a spread of Gd–Ni bond distances ranging from 2.80–2.83 Å. There are one shorter (3.41 Å) and one longer (3.42 Å) Gd–Al bond lengths. In the fifth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.59–3.64 Å. There are one shorter (2.80 Å) and one longer (2.83 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.54 Å. In the sixth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.59–3.65 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.53 Å. In the seventh Gd site, Gd is bonded in a bent 150 degrees geometry to two Mg, four Gd, and two Ni atoms. There are a spread of Gd–Gd bond distances ranging from 3.64–3.67 Å. Both Gd–Ni bond lengths are 2.79 Å. In the eighth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.58–3.65 Å. There are one shorter (2.81 Å) and one longer (2.84 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.52 Å. In the ninth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.60–3.63 Å. There are one shorter (2.79 Å) and one longer (2.83 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.53 Å. In the tenth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to four Gd, two Ni, and two Al atoms. There are a spread of Gd–Gd bond distances ranging from 3.56–3.59 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Gd–Ni bond lengths. There are one shorter (3.39 Å) and one longer (3.41 Å) Gd–Al bond lengths. In the eleventh Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.56–3.59 Å. There are one shorter (3.47 Å) and one longer (3.51 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the twelfth Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.56–3.60 Å. There are one shorter (3.49 Å) and one longer (3.51 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the thirteenth Gd site, Gd is bonded in a 4-coordinate geometry to ten Gd, two Ni, and two Al atoms. Both Gd–Gd bond lengths are 3.56 Å. Both Gd–Ni bond lengths are 3.51 Å. There are one shorter (3.30 Å) and one longer (3.33 Å) Gd–Al bond lengths. In the fourteenth Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. There are one shorter (3.56 Å) and one longer (3.59 Å) Gd–Gd bond lengths. There are one shorter (3.49 Å) and one longer (3.52 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the fifteenth Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. The Gd–Gd bond length is 3.59 Å. There are one shorter (3.50 Å) and one longer (3.52 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the sixteenth Gd site, Gd is bonded in a 4-coordinate geometry to two Mg, ten Gd, and two Ni atoms. There are one shorter (3.49 Å) and one longer (3.50 Å) Gd–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. In the fourth Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. There are two inequivalent Al sites. In the first Al site, Al is bonded to two Mg, nine Gd, and one Al atom to form AlGd9Mg2Al cuboctahedra that share a cornercorner with one AlGd9Mg2Al cuboctahedra, corners with two MgGd9MgAl2 cuboctahedra, a faceface with one AlGd9Mg2Al cuboctahedra, and faces with two MgGd9MgAl2 cuboctahedra. The Al–Al bond length is 2.97 Å. In the second Al site, Al is bonded to two Mg, nine Gd, and one Al atom to form AlGd9Mg2Al cuboctahedra that share a cornercorner with one AlGd9Mg2Al cuboctahedra, corners with two MgGd9MgAl2 cuboctahedra, a faceface with one AlGd9Mg2Al cuboctahedra, and faces with two MgGd9MgAl2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Si4 by Materials Project

Gd5Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.07–3.16 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.09–3.18 Å. In the third Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.09–3.18 Å. In the fourth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the fifth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the sixth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.18 Å. In the seventh Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.07–3.16 Å. In the eighth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the ninth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.05 Å. In the tenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.90–3.05 Å. In the eleventh Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the twelfth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.89–3.06 Å. In the thirteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the fourteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.89–3.06 Å. In the fifteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.91–3.04 Å. In the sixteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the seventeenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.95–3.32 Å. In the eighteenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.96–3.31 Å. In the nineteenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.95–3.34 Å. In the twentieth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.94–3.33 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.49 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Gd and one Si atom. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.51 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCO4 by Materials Project

GdCO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Gd sites. In the first Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. In the second Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.61 Å. In the third Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.61 Å. In the fourth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.60 Å. In the fifth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.60 Å. In the sixth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.59 Å. In the seventh Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.57 Å. In the eighth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.57 Å. In the ninth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.57 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. 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. All C–O bond lengths are 1.29 Å. In the seventh 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 eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the tenth 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 eleventh 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 twelfth 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 forty-five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the fourteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the fifteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.29 Å. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.29 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the thirty-first O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the thirty-second O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the thirty-third O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirty-seventh O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the thirty-ninth O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-third O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Pt by Materials Project

Gd3Pt is Cementite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.40 Å. In the second Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.42 Å. In the third Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.42 Å. In the fourth Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.90–3.41 Å. In the fifth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.90 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the sixth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the seventh Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the eighth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.90 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the ninth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Gd–Pt bond lengths. In the tenth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) Gd–Pt bond lengths. In the eleventh Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) Gd–Pt bond lengths. In the twelfth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Gd–Pt bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the fourth Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5P12Ru19 by Materials Project

Gd5Ru19P12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Gd–Ru bond distances ranging from 3.04–3.38 Å. There are four shorter (3.06 Å) and two longer (3.11 Å) Gd–P bond lengths. In the second Gd site, Gd is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Gd–Ru bond distances ranging from 3.05–3.37 Å. There are four shorter (3.06 Å) and two longer (3.11 Å) Gd–P bond lengths. In the third Gd site, Gd is bonded in a 6-coordinate geometry to nine Ru and six P atoms. There are four shorter (3.14 Å) and five longer (3.15 Å) Gd–Ru bond lengths. All Gd–P bond lengths are 2.99 Å. There are eleven inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are a spread of Ru–P bond distances ranging from 2.27–2.82 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.81 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two Gd, four Ru, and four P atoms. There are two shorter (2.83 Å) and two longer (2.84 Å) Ru–Ru bond lengths. There are a spread of Ru–P bond distances ranging from 2.30–2.35 Å. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Gd, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.83 Å. There are two shorter (2.30 Å) and two longer (2.35 Å) Ru–P bond lengths. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the sixth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.82 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the seventh Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.82 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the eighth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.31–2.51 Å. In the ninth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.31–2.52 Å. In the tenth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. There are a spread of Ru–P bond distances ranging from 2.31–2.52 Å. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to six Gd and three P atoms. All Ru–P bond lengths are 2.33 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Gd and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Gd and five Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Ge3O13 by Materials Project

Gd4Ge3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Gd–O bond distances ranging from 1.96–2.37 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Gd–O bond distances ranging from 1.91–2.42 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Gd–O bond distances ranging from 2.17–2.81 Å. In the fourth Gd site, Gd is bonded in a 2-coordinate geometry to one Ge and five O atoms. The Gd–Ge bond length is 2.00 Å. There are a spread of Gd–O bond distances ranging from 1.83–2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Ge–O bond distances ranging from 1.34–2.00 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.12–2.31 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to one Gd and three O atoms. There are a spread of Ge–O bond distances ranging from 1.66–1.87 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Gd and one Ge atom. In the second O site, O is bonded in a water-like geometry to one Gd and one Ge atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Gd and one Ge atom. In the fourth O site, O is bonded in a linear geometry to two Gd atoms. In the fifth O site, O is bonded in a single-bond geometry to one Gd atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Gd atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Gd and two Ge atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Gd and one Ge atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Gd and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Gd and one Ge atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Gd and one Ge atom. In the twelfth O site, O is bonded in a single-bond geometry to one Gd atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Gd and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Gd3Si12ClO34 by Materials Project

K8Gd3Si12O34Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.26 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.05 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the second Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the third Gd site, Gd is bonded to six O atoms to form GdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.33 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-second O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to three K and one Cl atom. The O–Cl bond length is 1.61 Å. In the twenty-sixth O site, O is bonded in a T-shaped geometry to three K atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGdSn by Materials Project

LiGdSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Gd and four Sn atoms. There are a spread of Li–Gd bond distances ranging from 3.16–3.48 Å. There are a spread of Li–Sn bond distances ranging from 2.73–3.26 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to six Gd and four Sn atoms. There are a spread of Li–Gd bond distances ranging from 3.17–3.48 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.27 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to six Gd and four Sn atoms. There are three shorter (3.21 Å) and three longer (3.52 Å) Li–Gd bond lengths. There are three shorter (2.77 Å) and one longer (2.95 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Gd and four Sn atoms. There are three shorter (3.21 Å) and three longer (3.52 Å) Li–Gd bond lengths. There are three shorter (2.76 Å) and one longer (2.96 Å) Li–Sn bond lengths. There are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.23–3.40 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.23–3.40 Å. In the third Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are three shorter (3.21 Å) and three longer (3.41 Å) Gd–Sn bond lengths. In the fourth Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are three shorter (3.21 Å) and three longer (3.41 Å) Gd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Gd atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Gd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Gd atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Co3 by Materials Project

Gd4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.86–3.04 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.86–3.06 Å. In the third Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.86–3.04 Å. In the fourth Gd site, Gd is bonded to four Co atoms to form a mixture of distorted edge and corner-sharing GdCo4 tetrahedra. There are a spread of Gd–Co bond distances ranging from 2.82–3.03 Å. In the fifth Gd site, Gd is bonded to four Co atoms to form a mixture of distorted edge and corner-sharing GdCo4 tetrahedra. There are a spread of Gd–Co bond distances ranging from 2.82–3.03 Å. In the sixth Gd site, Gd is bonded to four Co atoms to form a mixture of distorted edge and corner-sharing GdCo4 tetrahedra. There are a spread of Gd–Co bond distances ranging from 2.81–3.01 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.38 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.37 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.38 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to six Gd and three Co atoms. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Fe34C3 by Materials Project

Gd4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Gd–Fe bond distances ranging from 3.03–3.39 Å. Both Gd–C bond lengths are 2.52 Å. In the second Gd site, Gd is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 3.03–3.34 Å. The Gd–C bond length is 2.54 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, corners with four CGd2Fe4 octahedra, edges with four FeGd2Fe10 cuboctahedra, faces with five FeGd2Fe10 cuboctahedra, and faces with two CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–C bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–C bond length is 1.90 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–C bond length is 1.90 Å. In the sixth Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with seven FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.74 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.46 Å. The Fe–C bond length is 1.85 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.47 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. Both Fe–Fe bond lengths are 2.42 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with nine FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with three FeGd2Fe10 cuboctahedra, an edgeedge with one CGd2Fe4 octahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with two equivalent FeGd3Fe9 cuboctahedra, faces with six FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd3Fe9 cuboctahedra, and faces with ten FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventeenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, edges with four FeGd3Fe9 cuboctahedra, faces with eight FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, faces with nine FeGd2Fe10 cuboctahedra, and faces with three CGd2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, an edgeedge with one FeGd2Fe10 cuboctahedra, and faces with seven FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with six FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, and faces with six FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4MgRu by Materials Project

MgGd4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Gd atoms to form a mixture of corner and face-sharing MgGd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Gd bond distances ranging from 3.36–3.60 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Gd, and three equivalent Ru atoms. All Gd–Gd bond lengths are 3.54 Å. All Gd–Ru bond lengths are 2.87 Å. In the second Gd site, Gd is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Gd, and two equivalent Ru atoms. All Gd–Gd bond lengths are 3.68 Å. Both Gd–Ru bond lengths are 2.80 Å. In the third Gd site, Gd is bonded in a 4-coordinate geometry to two equivalent Mg, ten Gd, and two equivalent Ru atoms. All Gd–Gd bond lengths are 3.68 Å. Both Gd–Ru bond lengths are 3.54 Å. Ru is bonded in a 6-coordinate geometry to nine Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Mn3Ga2Si by Materials Project

Gd3Mn3SiGa2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.20–3.35 Å. There are one shorter (2.97 Å) and two longer (2.99 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.22–3.38 Å. There are one shorter (2.97 Å) and two longer (2.98 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.19–3.37 Å. There are one shorter (2.96 Å) and two longer (3.00 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are one shorter (2.86 Å) and one longer (2.91 Å) Mn–Mn bond lengths. There are two shorter (2.66 Å) and one longer (2.82 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. The Mn–Mn bond length is 2.85 Å. There are two shorter (2.65 Å) and one longer (2.83 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are two shorter (2.66 Å) and one longer (2.79 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Gd and six Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Gd and three Mn atoms. Si is bonded in a 9-coordinate geometry to six Gd and three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4C2Cl3 by Materials Project

Gd4C2Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent C and four Cl atoms to form distorted GdC2Cl4 octahedra that share corners with four GdC3Cl3 octahedra and edges with ten GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both Gd–C bond lengths are 2.43 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.04 Å. In the second Gd site, Gd is bonded to four C and two equivalent Cl atoms to form a mixture of edge and corner-sharing GdC4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Gd–C bond distances ranging from 2.61–2.68 Å. Both Gd–Cl bond lengths are 2.90 Å. In the third Gd site, Gd is bonded to three C and three Cl atoms to form distorted GdC3Cl3 octahedra that share corners with six GdC2Cl4 octahedra and edges with ten GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.48 Å) and one longer (2.55 Å) Gd–C bond lengths. There are one shorter (2.82 Å) and two longer (3.04 Å) Gd–Cl bond lengths. In the fourth Gd site, Gd is bonded to three C and three Cl atoms to form a mixture of edge and corner-sharing GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are two shorter (2.53 Å) and one longer (2.58 Å) Gd–C bond lengths. There are one shorter (2.84 Å) and two longer (2.87 Å) Gd–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and edges with three equivalent ClGd5 square pyramids. In the second C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent CGd6 octahedra, corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and an edgeedge with one ClGd5 square pyramid. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Gd atoms. In the second Cl site, Cl is bonded to five Gd atoms to form distorted ClGd5 square pyramids that share corners with four CGd6 octahedra, edges with four CGd6 octahedra, and edges with four equivalent ClGd5 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErAl6 by Materials Project

ErGdAl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.04–3.11 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.03–3.11 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with three equivalent GdAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.00–3.12 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the second Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the third Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. All Al–Al bond lengths are 2.89 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.88 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. Both Al–Al bond lengths are 2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. All Al–Al bond lengths are 3.09 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. Both Al–Al bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗